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ANALYTICONDISCOVERY-ZINC03842057

 MMsINC code: MMs00028845
Type: Ionized
Formula: C28H28FN4O2+
SMILES:   Fc1ccc(cc1)C(=O)NC1=CC=C2N(CC3CC2C[NH+](C3)Cc2c3c(n(c2)C)ccc
c3)C1=O
InChI:   InChI=1/C28H27FN4O2/c1-31-15-21(23-4-2-3-5-26(23)31)17-32-13-18-12-20(16-32)25-11-10-24(28(35)33(25)14-18)30-27(34)19-6-8-22(29)9-7-19/h2-11,15,18,20H,12-14,16-17H2,1H3,(H,30,34)/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.556 g/mol  logS: -5.34172  SlogP: 3.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112913  Sterimol/B1: 2.32644  Sterimol/B2: 3.75536  Sterimol/B3: 4.78492
  Sterimol/B4: 10.6058  Sterimol/L: 16.5248 
 
 Surface and Volume Properties
  Accessible surface: 687.26  Positive charged surface: 457.816  Negative charged surface: 226.858  Volume: 453.5
  Hydrophobic surface: 607.17  Hydrophilic surface: 80.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00028844
ANALYTICONDISCOVERY-ZINC03842057