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CHEMBRIDGE-ZINC04785655

 MMsINC code: MMs00786746
Type: Neutral
Formula: C27H31NO
SMILES:   OC1(Cc2ccccc2)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO/c1-20-25(23-15-9-5-10-16-23)28(3)26(24-17-11-6-12-18-24)21(2)27(20,29)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -5.60698  SlogP: 5.85137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265933  Sterimol/B1: 2.04045  Sterimol/B2: 6.25127  Sterimol/B3: 6.91398
  Sterimol/B4: 7.73763  Sterimol/L: 13.3515 
 
 Surface and Volume Properties
  Accessible surface: 603.809  Positive charged surface: 371.808  Negative charged surface: 232.001  Volume: 401
  Hydrophobic surface: 562.873  Hydrophilic surface: 40.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00786747
CHEMBRIDGE-ZINC04785655