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ANALYTICONDISCOVERY-ZINC05413888

 MMsINC code: MMs00036834
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N(CC#N)C)C1CC1
InChI:   InChI=1/C16H25N3O2/c1-3-12-11-19(16(21)13-4-5-13)8-6-14(12)10-15(20)18(2)9-7-17/h12-14H,3-6,8-11H2,1-2H3/t12-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -1.63755  SlogP: 1.64318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906892  Sterimol/B1: 2.27034  Sterimol/B2: 3.08252  Sterimol/B3: 4.679
  Sterimol/B4: 8.31597  Sterimol/L: 14.9952 
 
 Surface and Volume Properties
  Accessible surface: 552.358  Positive charged surface: 401.217  Negative charged surface: 151.141  Volume: 304
  Hydrophobic surface: 368.16  Hydrophilic surface: 184.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.