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ENAMINE-ZINC03414725

 MMsINC code: MMs01428176
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1CCCC1CNC(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-15-11-16(2)13-18(12-15)23-21(24)20(17-7-4-3-5-8-17)22-14-19-9-6-10-25-19/h3-5,7-8,11-13,19-20,22H,6,9-10,14H2,1-2H3,(H,23,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.76467  SlogP: 3.84734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544256  Sterimol/B1: 3.53849  Sterimol/B2: 4.09318  Sterimol/B3: 6.35304
  Sterimol/B4: 6.61817  Sterimol/L: 17.3018 
 
 Surface and Volume Properties
  Accessible surface: 655.962  Positive charged surface: 446.202  Negative charged surface: 209.76  Volume: 349.875
  Hydrophobic surface: 611.133  Hydrophilic surface: 44.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.