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COMGENEX-ZINC06682954

 MMsINC code: MMs01181116
Type: Neutral
Formula: C24H32N4O
SMILES:   O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)CC1CCCCC1
InChI:   InChI=1/C24H32N4O/c1-18-14-21(27(2)26-18)17-28(24(29)15-19-8-4-3-5-9-19)13-12-20-16-25-23-11-7-6-10-22(20)23/h6-7,10-11,14,16,19,25H,3-5,8-9,12-13,15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -5.02384  SlogP: 5.37709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513165  Sterimol/B1: 2.24575  Sterimol/B2: 2.39824  Sterimol/B3: 4.33622
  Sterimol/B4: 11.0228  Sterimol/L: 18.2266 
 
 Surface and Volume Properties
  Accessible surface: 682.55  Positive charged surface: 481.749  Negative charged surface: 196.859  Volume: 409
  Hydrophobic surface: 589.149  Hydrophilic surface: 93.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.