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ASINEX-ZINC01186361

 MMsINC code: MMs00230338
Type: Neutral
Formula: C21H21NO
SMILES:   OC1(CCN(C1)Cc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H21NO/c23-21(20-11-10-18-8-4-5-9-19(18)14-20)12-13-22(16-21)15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.405 g/mol  logS: -5.05018  SlogP: 4.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577883  Sterimol/B1: 3.62533  Sterimol/B2: 3.89222  Sterimol/B3: 4.2896
  Sterimol/B4: 4.92983  Sterimol/L: 18.0001 
 
 Surface and Volume Properties
  Accessible surface: 563.156  Positive charged surface: 338.865  Negative charged surface: 214.005  Volume: 315.125
  Hydrophobic surface: 521.295  Hydrophilic surface: 41.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00230339
ASINEX-ZINC01186361