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COMGENEX-ZINC06677059

 MMsINC code: MMs01179484
Type: Neutral
Formula: C23H30N6O
SMILES:   O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1N(CCC1)CC)c1n(nc(c1)C)C
InChI:   InChI=1/C23H30N6O/c1-4-28-12-8-11-20(28)16-29(23(30)21-13-17(2)26-27(21)3)15-19-14-24-25-22(19)18-9-6-5-7-10-18/h5-7,9-10,13-14,20H,4,8,11-12,15-16H2,1-3H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.59798  SlogP: 3.87092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297174  Sterimol/B1: 4.03669  Sterimol/B2: 5.73586  Sterimol/B3: 6.04369
  Sterimol/B4: 8.92634  Sterimol/L: 13.9321 
 
 Surface and Volume Properties
  Accessible surface: 663.714  Positive charged surface: 449.643  Negative charged surface: 214.071  Volume: 404.25
  Hydrophobic surface: 537.239  Hydrophilic surface: 126.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01179485
COMGENEX-ZINC06677059