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COMGENEX-ZINC06724612

 MMsINC code: MMs01195225
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC(CC)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O2/c1-5-16(2)24-23(26)14-20(17-10-12-18(27-4)13-11-17)21-15-25(3)22-9-7-6-8-19(21)22/h6-13,15-16,20H,5,14H2,1-4H3,(H,24,26)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.20734  SlogP: 4.9828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19848  Sterimol/B1: 2.34006  Sterimol/B2: 4.24764  Sterimol/B3: 5.54097
  Sterimol/B4: 10.7065  Sterimol/L: 16.568 
 
 Surface and Volume Properties
  Accessible surface: 672.384  Positive charged surface: 478.343  Negative charged surface: 192.106  Volume: 380.125
  Hydrophobic surface: 592.736  Hydrophilic surface: 79.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.