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CHEMBRIDGE-ZINC02879465

 MMsINC code: MMs00732993
Type: Neutral
Formula: C21H25NO2
SMILES:   O(CC)c1cc(ccc1)C(=O)NC(C1CCCC1)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-2-24-19-14-8-13-18(15-19)21(23)22-20(17-11-6-7-12-17)16-9-4-3-5-10-16/h3-5,8-10,13-15,17,20H,2,6-7,11-12H2,1H3,(H,22,23)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -5.33565  SlogP: 4.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915099  Sterimol/B1: 3.35053  Sterimol/B2: 4.76821  Sterimol/B3: 5.38716
  Sterimol/B4: 6.30348  Sterimol/L: 16.3533 
 
 Surface and Volume Properties
  Accessible surface: 612.895  Positive charged surface: 401.121  Negative charged surface: 211.774  Volume: 339.125
  Hydrophobic surface: 556.798  Hydrophilic surface: 56.097
 
 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: no related molecules available.