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COMGENEX-ZINC04799172

 MMsINC code: MMs01162897
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1ccc(NC(=O)CNC(=O)CN(C(=O)C2CC2c2ccccc2)C(C)C)cc1
InChI:   InChI=1/C24H29N3O4/c1-16(2)27(24(30)21-13-20(21)17-7-5-4-6-8-17)15-23(29)25-14-22(28)26-18-9-11-19(31-3)12-10-18/h4-12,16,20-21H,13-15H2,1-3H3,(H,25,29)(H,26,28)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.34194  SlogP: 2.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612502  Sterimol/B1: 2.41482  Sterimol/B2: 3.41601  Sterimol/B3: 4.35603
  Sterimol/B4: 11.6046  Sterimol/L: 19.305 
 
 Surface and Volume Properties
  Accessible surface: 760.259  Positive charged surface: 504.924  Negative charged surface: 255.335  Volume: 421.25
  Hydrophobic surface: 597.816  Hydrophilic surface: 162.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.