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ASINEX-ZINC04176982

 MMsINC code: MMs00315341
Type: Neutral
Formula: C27H31NO
SMILES:   OC1(CC(NC(C1C(C)C)c1ccccc1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H31NO/c1-20(2)25-26(23-16-10-5-11-17-23)28-24(22-14-8-4-9-15-22)19-27(25,29)18-21-12-6-3-7-13-21/h3-17,20,24-26,28-29H,18-19H2,1-2H3/t24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=323.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -6.3047  SlogP: 5.89927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.644382  Sterimol/B1: 2.4694  Sterimol/B2: 3.78343  Sterimol/B3: 8.4066
  Sterimol/B4: 8.79998  Sterimol/L: 13.3478 
 
 Surface and Volume Properties
  Accessible surface: 623.879  Positive charged surface: 372.093  Negative charged surface: 251.786  Volume: 400
  Hydrophobic surface: 585.411  Hydrophilic surface: 38.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00315342
ASINEX-ZINC04176982