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ENAMINE-ZINC01836686

 MMsINC code: MMs01245005
Type: Neutral
Formula: C20H25N5+2
SMILES:   [n+]12c([nH]c3c1cccc3)c(c1c(CCC1)c2NCCC[NH+](C)C)C#N
InChI:   InChI=1/C20H23N5/c1-24(2)12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)25(19)20/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.97987  SlogP: 1.21342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373023  Sterimol/B1: 2.45153  Sterimol/B2: 4.1779  Sterimol/B3: 6.28535
  Sterimol/B4: 7.44781  Sterimol/L: 16.7551 
 
 Surface and Volume Properties
  Accessible surface: 621.24  Positive charged surface: 465.647  Negative charged surface: 155.593  Volume: 347
  Hydrophobic surface: 436.653  Hydrophilic surface: 184.587
 
 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


MMs01245006
ENAMINE-ZINC01836686