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ENAMINE-ZINC02821554

 MMsINC code: MMs01287776
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(NCCCn1ccnc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H21N3O/c1-13(2)14-4-6-15(7-5-14)16(20)18-8-3-10-19-11-9-17-12-19/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -3.52971  SlogP: 3.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416985  Sterimol/B1: 2.41015  Sterimol/B2: 2.84186  Sterimol/B3: 4.93956
  Sterimol/B4: 5.95216  Sterimol/L: 17.3496 
 
 Surface and Volume Properties
  Accessible surface: 559.73  Positive charged surface: 395.779  Negative charged surface: 163.951  Volume: 285.125
  Hydrophobic surface: 437.534  Hydrophilic surface: 122.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.