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COMGENEX-ZINC06722321

 MMsINC code: MMs01192960
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(CCN(C(=O)c1cc(ccc1)C)Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C
InChI:   InChI=1/C24H31N3O3/c1-17-6-5-7-19(14-17)24(29)27(12-13-30-4)16-20-15-21(10-11-22(20)26(2)3)25-23(28)18-8-9-18/h5-7,10-11,14-15,18H,8-9,12-13,16H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.24784  SlogP: 3.96472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336213  Sterimol/B1: 2.3305  Sterimol/B2: 3.33867  Sterimol/B3: 8.89651
  Sterimol/B4: 9.06474  Sterimol/L: 17.2984 
 
 Surface and Volume Properties
  Accessible surface: 721.23  Positive charged surface: 535.276  Negative charged surface: 185.954  Volume: 420.875
  Hydrophobic surface: 609.081  Hydrophilic surface: 112.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.