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PUBCHEM-ZINC03235114

 MMsINC code: MMs03009001
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C(=O)C1CC1C)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C21H22N2O3/c1-3-23-18-7-5-4-6-15(18)17-11-14(8-9-19(17)23)22-20(24)12-26-21(25)16-10-13(16)2/h4-9,11,13,16H,3,10,12H2,1-2H3,(H,22,24)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.17702  SlogP: 4.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197724  Sterimol/B1: 2.51289  Sterimol/B2: 3.73712  Sterimol/B3: 4.09505
  Sterimol/B4: 7.57411  Sterimol/L: 20.0504 
 
 Surface and Volume Properties
  Accessible surface: 654.657  Positive charged surface: 402.326  Negative charged surface: 240.35  Volume: 348.75
  Hydrophobic surface: 527.158  Hydrophilic surface: 127.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.