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COMGENEX-ZINC06711255

 MMsINC code: MMs01191322
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CCC(CC2)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C24H29N3O3/c1-18-10-12-24(13-11-18)27(22(28)15-19-7-3-2-4-8-19)21(17-30-24)23(29)26-16-20-9-5-6-14-25-20/h2-9,14,18,21H,10-13,15-17H2,1H3,(H,26,29)/t18-,21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.65554  SlogP: 3.34067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101555  Sterimol/B1: 2.188  Sterimol/B2: 3.26462  Sterimol/B3: 4.61375
  Sterimol/B4: 12.5791  Sterimol/L: 16.5386 
 
 Surface and Volume Properties
  Accessible surface: 711.176  Positive charged surface: 495.026  Negative charged surface: 216.15  Volume: 407
  Hydrophobic surface: 633.245  Hydrophilic surface: 77.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.