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CHEMBRIDGE-ZINC02349431

 MMsINC code: MMs00707884
Type: Neutral
Formula: C27H29NO
SMILES:   O=C(NC(c1ccc(cc1)C)c1ccccc1)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C27H29NO/c1-20-16-18-24(19-17-20)26(23-14-6-3-7-15-23)28-27(29)25(22-12-8-9-13-22)21-10-4-2-5-11-21/h2-7,10-11,14-19,22,25-26H,8-9,12-13H2,1H3,(H,28,29)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.535 g/mol  logS: -7.76281  SlogP: 6.27012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143394  Sterimol/B1: 2.95341  Sterimol/B2: 4.62306  Sterimol/B3: 5.51021
  Sterimol/B4: 9.56115  Sterimol/L: 16.1525 
 
 Surface and Volume Properties
  Accessible surface: 700.995  Positive charged surface: 436.8  Negative charged surface: 264.195  Volume: 410.75
  Hydrophobic surface: 687.541  Hydrophilic surface: 13.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.