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ENAMINE-ZINC06940506

 MMsINC code: MMs01714874
Type: Neutral
Formula: C18H21N3O2
SMILES:   OC(=O)C1C2N(CCCC2)c2n(nc(c2C1)C)-c1ccccc1
InChI:   InChI=1/C18H21N3O2/c1-12-14-11-15(18(22)23)16-9-5-6-10-20(16)17(14)21(19-12)13-7-3-2-4-8-13/h2-4,7-8,15-16H,5-6,9-11H2,1H3,(H,22,23)/t15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -2.78119  SlogP: 2.79649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102956  Sterimol/B1: 2.16801  Sterimol/B2: 3.22656  Sterimol/B3: 3.60578
  Sterimol/B4: 10.0772  Sterimol/L: 14.2808 
 
 Surface and Volume Properties
  Accessible surface: 528.861  Positive charged surface: 350.544  Negative charged surface: 178.317  Volume: 301
  Hydrophobic surface: 433.151  Hydrophilic surface: 95.71
 
 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


MMs01714875
ENAMINE-ZINC06940506