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COMGENEX-ZINC06724864

 MMsINC code: MMs01195450
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H28N2O2/c1-29-19-24(21-12-6-8-14-25(21)29)23(22-13-7-9-15-26(22)31-2)18-27(30)28-17-16-20-10-4-3-5-11-20/h3-15,19,23H,16-18H2,1-2H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.18052  SlogP: 5.42697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150101  Sterimol/B1: 2.48588  Sterimol/B2: 2.65222  Sterimol/B3: 7.79433
  Sterimol/B4: 7.90169  Sterimol/L: 19.3302 
 
 Surface and Volume Properties
  Accessible surface: 747.466  Positive charged surface: 498.302  Negative charged surface: 244.389  Volume: 422.875
  Hydrophobic surface: 707.947  Hydrophilic surface: 39.519
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.