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ENAMINE-ZINC03315041

 MMsINC code: MMs01366363
Type: Neutral
Formula: C26H27NO
SMILES:   O=C(NC(C)c1cc2CCCCc2cc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO/c1-19(23-17-16-20-10-8-9-15-24(20)18-23)27-26(28)25(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-7,11-14,16-19,25H,8-10,15H2,1H3,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.508 g/mol  logS: -7.20629  SlogP: 5.67014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984717  Sterimol/B1: 2.15046  Sterimol/B2: 4.77282  Sterimol/B3: 6.31975
  Sterimol/B4: 6.7476  Sterimol/L: 17.8403 
 
 Surface and Volume Properties
  Accessible surface: 672.896  Positive charged surface: 419.046  Negative charged surface: 253.85  Volume: 391
  Hydrophobic surface: 631.591  Hydrophilic surface: 41.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.