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COMGENEX-ZINC06724394

 MMsINC code: MMs01195025
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H28N2O2/c1-4-13-24-23(26)15-20(17-9-8-10-18(14-17)27-3)21-16-25(5-2)22-12-7-6-11-19(21)22/h6-12,14,16,20H,4-5,13,15H2,1-3H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.20734  SlogP: 4.9844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187801  Sterimol/B1: 2.79102  Sterimol/B2: 4.36477  Sterimol/B3: 5.84842
  Sterimol/B4: 9.82552  Sterimol/L: 16.5068 
 
 Surface and Volume Properties
  Accessible surface: 681.597  Positive charged surface: 484.34  Negative charged surface: 192.98  Volume: 380.625
  Hydrophobic surface: 585.419  Hydrophilic surface: 96.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.