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ENAMINE-ZINC07002959

 MMsINC code: MMs01718462
Type: Neutral
Formula: C22H25N3
SMILES:   n1nc(N2CC(CC(C2)C)C)c2c(cccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3/c1-15-8-10-18(11-9-15)21-19-6-4-5-7-20(19)22(24-23-21)25-13-16(2)12-17(3)14-25/h4-11,16-17H,12-14H2,1-3H3/t16-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -6.2629  SlogP: 5.08752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997042  Sterimol/B1: 3.02197  Sterimol/B2: 4.58181  Sterimol/B3: 4.95999
  Sterimol/B4: 7.18009  Sterimol/L: 17.0601 
 
 Surface and Volume Properties
  Accessible surface: 612.018  Positive charged surface: 387.07  Negative charged surface: 213.8  Volume: 346.5
  Hydrophobic surface: 531.687  Hydrophilic surface: 80.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.