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ENAMINE-ZINC06113769

 MMsINC code: MMs01657796
Type: Neutral
Formula: C21H26N2O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NC2CC3CCC2(C)C3(C)C)c1C
InChI:   InChI=1/C21H26N2O2/c1-13-17(18(23-25-13)14-8-6-5-7-9-14)19(24)22-16-12-15-10-11-21(16,4)20(15,2)3/h5-9,15-16H,10-12H2,1-4H3,(H,22,24)/t15-,16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -5.68901  SlogP: 4.59462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131372  Sterimol/B1: 2.44828  Sterimol/B2: 3.95608  Sterimol/B3: 3.98104
  Sterimol/B4: 9.49369  Sterimol/L: 14.5535 
 
 Surface and Volume Properties
  Accessible surface: 562.416  Positive charged surface: 321.513  Negative charged surface: 240.903  Volume: 342.75
  Hydrophobic surface: 472.06  Hydrophilic surface: 90.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.