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ENAMINE-ZINC06024395

MMsINC code: MMs01649889

Type: Neutral
Formula: C16H18N4O2
SMILES:   O=C1NC(=O)N(c2ncn(c12)Cc1ccccc1)CCCC
InChI:   InChI=1/C16H18N4O2/c1-2-3-9-20-14-13(15(21)18-16(20)22)19(11-17-14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,18,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-4.42742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -3.60642  SlogP: 2.6677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144141  Sterimol/B1: 2.60994  Sterimol/B2: 3.56005  Sterimol/B3: 5.22843
  Sterimol/B4: 6.75869  Sterimol/L: 14.4669 
 
 Surface and Volume Properties
  Accessible surface: 528.867  Positive charged surface: 358.099  Negative charged surface: 170.769  Volume: 286.5
  Hydrophobic surface: 376.868  Hydrophilic surface: 151.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.