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ENAMINE-ZINC02601742

 MMsINC code: MMs01252238
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NC(C)c1nc2c(n1CCCC)cccc2)C
InChI:   InChI=1/C15H21N3O/c1-4-5-10-18-14-9-7-6-8-13(14)17-15(18)11(2)16-12(3)19/h6-9,11H,4-5,10H2,1-3H3,(H,16,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.05531  SlogP: 3.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19548  Sterimol/B1: 2.51837  Sterimol/B2: 2.92519  Sterimol/B3: 5.28976
  Sterimol/B4: 10.0992  Sterimol/L: 13.5291 
 
 Surface and Volume Properties
  Accessible surface: 531.092  Positive charged surface: 343.626  Negative charged surface: 187.466  Volume: 272.875
  Hydrophobic surface: 426.385  Hydrophilic surface: 104.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.