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ASINEX-ZINC04176969

MMsINC code: MMs00315334

Type: Neutral
Formula: C20H25NO
SMILES:   OC1CC(NC(C1C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H25NO/c1-13-4-8-16(9-5-13)18-12-19(22)15(3)20(21-18)17-10-6-14(2)7-11-17/h4-11,15,18-22H,12H2,1-3H3/t15-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=154.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.39273  SlogP: 4.26714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131992  Sterimol/B1: 3.82588  Sterimol/B2: 4.45113  Sterimol/B3: 4.64673
  Sterimol/B4: 6.30683  Sterimol/L: 15.1762 
 
 Surface and Volume Properties
  Accessible surface: 558.54  Positive charged surface: 359.464  Negative charged surface: 199.076  Volume: 312.375
  Hydrophobic surface: 482.083  Hydrophilic surface: 76.457
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00315335
ASINEX-ZINC04176969