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ASINEX-ZINC00135264

 MMsINC code: MMs00080965
Type: Ionized
Formula: C20H22N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2c(nc3c2cccc3)C(=C2C=1CCC2)C#N)C
InChI:   InChI=1/C20H21N5/c1-23-9-11-24(12-10-23)20-15-6-4-5-14(15)16(13-21)19-22-17-7-2-3-8-18(17)25(19)20/h2-3,7-8H,4-6,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.431 g/mol  logS: -3.85368  SlogP: 1.50988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100051  Sterimol/B1: 3.2403  Sterimol/B2: 4.09681  Sterimol/B3: 4.80124
  Sterimol/B4: 7.58463  Sterimol/L: 13.9601 
 
 Surface and Volume Properties
  Accessible surface: 569.016  Positive charged surface: 410.062  Negative charged surface: 158.954  Volume: 336
  Hydrophobic surface: 417.891  Hydrophilic surface: 151.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00080963
ASINEX-ZINC00135264