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CHEMDIV-ZINC06769965

 MMsINC code: MMs01018762
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1CCCC1CN1Cc2c(c(ccc2)C(=O)Nc2ccc(cc2)CC)C1=O
InChI:   InChI=1/C22H24N2O3/c1-2-15-8-10-17(11-9-15)23-21(25)19-7-3-5-16-13-24(22(26)20(16)19)14-18-6-4-12-27-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.20157  SlogP: 3.90247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457965  Sterimol/B1: 2.25964  Sterimol/B2: 3.39858  Sterimol/B3: 3.87427
  Sterimol/B4: 9.79232  Sterimol/L: 18.1497 
 
 Surface and Volume Properties
  Accessible surface: 655.073  Positive charged surface: 458.709  Negative charged surface: 196.364  Volume: 360
  Hydrophobic surface: 568.772  Hydrophilic surface: 86.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.