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NIH-ZINC04056861

 MMsINC code: MMs02529553
Type: Ionized
Formula: C24H32FN4O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(CNC(=O)C1CCCCC1)c1cccnc1
InChI:   InChI=1/C24H31FN4O/c25-21-10-4-5-11-22(21)28-13-15-29(16-14-28)23(20-9-6-12-26-17-20)18-27-24(30)19-7-2-1-3-8-19/h4-6,9-12,17,19,23H,1-3,7-8,13-16,18H2,(H,27,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -4.16646  SlogP: 2.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710129  Sterimol/B1: 2.81697  Sterimol/B2: 4.77918  Sterimol/B3: 5.22621
  Sterimol/B4: 6.55885  Sterimol/L: 19.6272 
 
 Surface and Volume Properties
  Accessible surface: 686.742  Positive charged surface: 521.773  Negative charged surface: 164.969  Volume: 418
  Hydrophobic surface: 611.149  Hydrophilic surface: 75.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02529552
NIH-ZINC04056861