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ENAMINE-ZINC04469325

 MMsINC code: MMs01539741
Type: Neutral
Formula: C17H24N4O3
SMILES:   O=C1N(CC(=O)NC(C#N)(C)C2CC2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C17H24N4O3/c1-11-5-7-17(8-6-11)14(23)21(15(24)20-17)9-13(22)19-16(2,10-18)12-3-4-12/h11-12H,3-9H2,1-2H3,(H,19,22)(H,20,24)/t11-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=56.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -3.52671  SlogP: 1.29558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593444  Sterimol/B1: 2.9615  Sterimol/B2: 4.0751  Sterimol/B3: 4.40342
  Sterimol/B4: 5.12545  Sterimol/L: 17.9757 
 
 Surface and Volume Properties
  Accessible surface: 581.943  Positive charged surface: 370.258  Negative charged surface: 211.685  Volume: 321.625
  Hydrophobic surface: 340.344  Hydrophilic surface: 241.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.