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ANALYTICONDISCOVERY-ZINC08299829

 MMsINC code: MMs00041197
Type: Ionized
Formula: C20H25FN5O2+
SMILES:   Fc1ccc(cc1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C(=O)C
InChI:   InChI=1/C20H24FN5O2/c1-13(27)19-12-26(24-23-19)10-17-8-15-6-7-25(17)11-18(15)20(28)22-9-14-2-4-16(21)5-3-14/h2-5,12,15,17-18H,6-11H2,1H3,(H,22,28)/p+1/t15-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -2.34336  SlogP: 0.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912343  Sterimol/B1: 2.52414  Sterimol/B2: 3.44709  Sterimol/B3: 4.63762
  Sterimol/B4: 8.92939  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 662.804  Positive charged surface: 424.798  Negative charged surface: 238.006  Volume: 366
  Hydrophobic surface: 517.859  Hydrophilic surface: 144.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00041196
ANALYTICONDISCOVERY-ZINC08299829