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NCID-ZINC01643157

 MMsINC code: MMs02284700
Type: Neutral
Formula: C14H18N4O2
SMILES:   OC(=O)c1ccccc1\C=N\N(C)C=1NCCCCN=1
InChI:   InChI=1/C14H18N4O2/c1-18(14-15-8-4-5-9-16-14)17-10-11-6-2-3-7-12(11)13(19)20/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)(H,19,20)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.12203  SlogP: 1.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346336  Sterimol/B1: 1.969  Sterimol/B2: 2.81001  Sterimol/B3: 3.24112
  Sterimol/B4: 7.56157  Sterimol/L: 14.9933 
 
 Surface and Volume Properties
  Accessible surface: 515.341  Positive charged surface: 388.858  Negative charged surface: 126.483  Volume: 266.125
  Hydrophobic surface: 381.652  Hydrophilic surface: 133.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02284701
NCID-ZINC01643157