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COMGENEX-ZINC04711603

 MMsINC code: MMs01154336
Type: Ionized
Formula: C20H29N4O2+
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCCCC[NH3+])-c1ccc(cc1)C
InChI:   InChI=1/C20H28N4O2/c1-15-9-11-16(12-10-15)19-22-20(26-23-19)17-7-4-6-14-24(17)18(25)8-3-2-5-13-21/h9-12,17H,2-8,13-14,21H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.60614  SlogP: 2.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418498  Sterimol/B1: 2.46735  Sterimol/B2: 3.42674  Sterimol/B3: 3.55128
  Sterimol/B4: 9.0469  Sterimol/L: 21.2861 
 
 Surface and Volume Properties
  Accessible surface: 688.915  Positive charged surface: 507.854  Negative charged surface: 181.061  Volume: 368.375
  Hydrophobic surface: 540.565  Hydrophilic surface: 148.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01154335
COMGENEX-ZINC04711603