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CHEMDIV-ZINC04940097

 MMsINC code: MMs00972140
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC1N(CCC)C(=O)c2c1ccc(c2)C(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C21H24N2O3/c1-3-11-23-20(25)17-8-7-16(13-18(17)21(23)26)19(24)22-10-9-15-6-4-5-14(2)12-15/h4-8,12-13,20,25H,3,9-11H2,1-2H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.20401  SlogP: 2.91969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352196  Sterimol/B1: 3.31454  Sterimol/B2: 3.75266  Sterimol/B3: 4.5056
  Sterimol/B4: 5.06917  Sterimol/L: 21.4136 
 
 Surface and Volume Properties
  Accessible surface: 662.68  Positive charged surface: 420.368  Negative charged surface: 242.312  Volume: 352.875
  Hydrophobic surface: 521.676  Hydrophilic surface: 141.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.