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ENAMINE-ZINC06949232

 MMsINC code: MMs01716837
Type: Neutral
Formula: C15H25N5O2
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(CC(C)C)CCC#N
InChI:   InChI=1/C15H25N5O2/c1-4-5-9-20-13(17)12(14(21)18-15(20)22)19(8-6-7-16)10-11(2)3/h11H,4-6,8-10,17H2,1-3H3,(H,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.398 g/mol  logS: -2.35086  SlogP: 1.33778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155329  Sterimol/B1: 3.18021  Sterimol/B2: 4.97339  Sterimol/B3: 5.3793
  Sterimol/B4: 6.23325  Sterimol/L: 15.1562 
 
 Surface and Volume Properties
  Accessible surface: 565.076  Positive charged surface: 393.653  Negative charged surface: 171.424  Volume: 309.75
  Hydrophobic surface: 297.256  Hydrophilic surface: 267.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.