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COMGENEX-ZINC06740290

 MMsINC code: MMs01199127
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H30N2O2/c1-5-16(3)26-23(27)14-21(18-10-7-11-19(13-18)28-4)22-15-25-24-17(6-2)9-8-12-20(22)24/h7-13,15-16,21,25H,5-6,14H2,1-4H3,(H,26,27)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.98902  SlogP: 5.17557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121236  Sterimol/B1: 3.39981  Sterimol/B2: 5.78757  Sterimol/B3: 6.06219
  Sterimol/B4: 7.87798  Sterimol/L: 17.1612 
 
 Surface and Volume Properties
  Accessible surface: 701.817  Positive charged surface: 478.448  Negative charged surface: 217.964  Volume: 397.125
  Hydrophobic surface: 572.353  Hydrophilic surface: 129.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.