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NCID-ZINC01643433

 MMsINC code: MMs02284902
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C(N)C1N(CCC1)C(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C14H19N3O2/c15-11(9-10-5-2-1-3-6-10)14(19)17-8-4-7-12(17)13(16)18/h1-3,5-6,11-12H,4,7-9,15H2,(H2,16,18)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.00879  SlogP: 0.03267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498438  Sterimol/B1: 3.01897  Sterimol/B2: 3.04013  Sterimol/B3: 4.09568
  Sterimol/B4: 4.6118  Sterimol/L: 14.6318 
 
 Surface and Volume Properties
  Accessible surface: 487.259  Positive charged surface: 318.502  Negative charged surface: 168.757  Volume: 257.5
  Hydrophobic surface: 332.332  Hydrophilic surface: 154.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02284903
NCID-ZINC01643433