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PUBCHEM-ZINC00695421

 MMsINC code: MMs02729922
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(c1cc(ccc1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C27H28N2O2/c1-3-19(2)29-27(30)17-24(25-18-28-26-15-8-7-14-23(25)26)20-10-9-13-22(16-20)31-21-11-5-4-6-12-21/h4-16,18-19,24,28H,3,17H2,1-2H3,(H,29,30)/t19-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.04566  SlogP: 6.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102404  Sterimol/B1: 2.79892  Sterimol/B2: 3.07463  Sterimol/B3: 5.87793
  Sterimol/B4: 9.47868  Sterimol/L: 19.1017 
 
 Surface and Volume Properties
  Accessible surface: 746.228  Positive charged surface: 462.447  Negative charged surface: 280.72  Volume: 422.25
  Hydrophobic surface: 648.25  Hydrophilic surface: 97.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.