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CHEMDIV-ZINC02059372

 MMsINC code: MMs00870138
Type: Neutral
Formula: C31H30N2O
SMILES:   OC(CNc1ccc(cc1)C)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H30N2O/c1-22-13-16-26(17-14-22)32-20-27(34)21-33-29-18-15-23(2)19-28(29)30(24-9-5-3-6-10-24)31(33)25-11-7-4-8-12-25/h3-19,27,32,34H,20-21H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.594 g/mol  logS: -8.72645  SlogP: 7.33154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709233  Sterimol/B1: 4.10934  Sterimol/B2: 4.42568  Sterimol/B3: 7.17037
  Sterimol/B4: 7.31655  Sterimol/L: 20.1704 
 
 Surface and Volume Properties
  Accessible surface: 774.925  Positive charged surface: 472.231  Negative charged surface: 298.912  Volume: 467.75
  Hydrophobic surface: 739.247  Hydrophilic surface: 35.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.