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PUBCHEM-ZINC03810793

 MMsINC code: MMs03076901
Type: Neutral
Formula: C27H34N2O3
SMILES:   OC1C(O)C(N(CC2CC2)C(=O)N(CC2CC2)C1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H34N2O3/c30-25-23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(18-22-13-14-22)24(26(25)31)16-20-9-5-2-6-10-20/h1-10,21-26,30-31H,11-18H2/t23-,24-,25+,26+/m1/s1

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Potential Energy
Epot(MMFF94)=184.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.58 g/mol  logS: -4.05227  SlogP: 3.48834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222466  Sterimol/B1: 4.17912  Sterimol/B2: 5.15249  Sterimol/B3: 5.33424
  Sterimol/B4: 8.34749  Sterimol/L: 14.6381 
 
 Surface and Volume Properties
  Accessible surface: 691.545  Positive charged surface: 453.28  Negative charged surface: 238.265  Volume: 440.625
  Hydrophobic surface: 539.464  Hydrophilic surface: 152.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.