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COMGENEX-ZINC04589438

 MMsINC code: MMs01150098
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)Nc2c3c(ccc2)cccc3)ccc1N(C)C)C
InChI:   InChI=1/C24H28N4O3/c1-28(2)22-13-12-18(16-20(22)23(29)25-14-7-15-31-3)26-24(30)27-21-11-6-9-17-8-4-5-10-19(17)21/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,25,29)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -5.54788  SlogP: 4.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471401  Sterimol/B1: 2.20076  Sterimol/B2: 3.63259  Sterimol/B3: 4.97466
  Sterimol/B4: 11.7049  Sterimol/L: 21.0055 
 
 Surface and Volume Properties
  Accessible surface: 748.359  Positive charged surface: 549.677  Negative charged surface: 189.224  Volume: 418.875
  Hydrophobic surface: 657.145  Hydrophilic surface: 91.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.