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CHEMDIV-ZINC02102934

 MMsINC code: MMs00870689
Type: Neutral
Formula: C25H29NO4
SMILES:   o1cccc1C(CCN(Cc1ccc(OC)cc1)C(=O)CC)c1ccccc1OC
InChI:   InChI=1/C25H29NO4/c1-4-25(27)26(18-19-11-13-20(28-2)14-12-19)16-15-22(24-10-7-17-30-24)21-8-5-6-9-23(21)29-3/h5-14,17,22H,4,15-16,18H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.16008  SlogP: 5.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154354  Sterimol/B1: 1.97319  Sterimol/B2: 2.94011  Sterimol/B3: 7.33648
  Sterimol/B4: 10.3649  Sterimol/L: 18.0753 
 
 Surface and Volume Properties
  Accessible surface: 728.213  Positive charged surface: 495.42  Negative charged surface: 232.793  Volume: 418.125
  Hydrophobic surface: 665.814  Hydrophilic surface: 62.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.