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IBS-ZINC02295332

 MMsINC code: MMs01826144
Type: Neutral
Formula: C25H29NO3
SMILES:   o1cccc1C(Cc1ccccc1)CCN(Cc1ccc(OC)cc1)C(=O)CC
InChI:   InChI=1/C25H29NO3/c1-3-25(27)26(19-21-11-13-23(28-2)14-12-21)16-15-22(24-10-7-17-29-24)18-20-8-5-4-6-9-20/h4-14,17,22H,3,15-16,18-19H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.511 g/mol  logS: -5.17117  SlogP: 5.70977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618139  Sterimol/B1: 2.08898  Sterimol/B2: 3.41962  Sterimol/B3: 4.0062
  Sterimol/B4: 10.1959  Sterimol/L: 18.551 
 
 Surface and Volume Properties
  Accessible surface: 694.436  Positive charged surface: 454.259  Negative charged surface: 240.177  Volume: 406.25
  Hydrophobic surface: 626.29  Hydrophilic surface: 68.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.