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COMGENEX-ZINC06687945

MMsINC code: MMs01182579

Type: Ionized
Formula: C20H25N4+
SMILES:   [NH2+](Cc1cccnc1)Cc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C20H24N4/c1-15-9-16(2)19(17(3)10-15)14-24-8-7-23-20(24)13-22-12-18-5-4-6-21-11-18/h4-11,22H,12-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -3.13046  SlogP: 3.31446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584284  Sterimol/B1: 2.64494  Sterimol/B2: 4.0166  Sterimol/B3: 4.12392
  Sterimol/B4: 6.32027  Sterimol/L: 18.8501 
 
 Surface and Volume Properties
  Accessible surface: 623.259  Positive charged surface: 443.593  Negative charged surface: 179.666  Volume: 345.625
  Hydrophobic surface: 547.948  Hydrophilic surface: 75.311
 
 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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MMs01182577
COMGENEX-ZINC06687945