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ASINEX-ZINC00083779

 MMsINC code: MMs00071753
Type: Neutral
Formula: C20H19N5+2
SMILES:   [nH+]1ccn(c1C)C=1n2c([nH+]c3c2cccc3)C(=C2C=1CCCC2)C#N
InChI:   InChI=1/C20H17N5/c1-13-22-10-11-24(13)20-15-7-3-2-6-14(15)16(12-21)19-23-17-8-4-5-9-18(17)25(19)20/h4-5,8-11H,2-3,6-7H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.407 g/mol  logS: -4.68475  SlogP: 2.77839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125458  Sterimol/B1: 1.9893  Sterimol/B2: 3.65612  Sterimol/B3: 6.08742
  Sterimol/B4: 9.19975  Sterimol/L: 14.2829 
 
 Surface and Volume Properties
  Accessible surface: 552.398  Positive charged surface: 383.112  Negative charged surface: 169.286  Volume: 327.75
  Hydrophobic surface: 387.482  Hydrophilic surface: 164.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs00071754
ASINEX-ZINC00083779