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PUBCHEM-ZINC06694479

 MMsINC code: MMs03842577
Type: Neutral
Formula: C18H18N4O2
SMILES:   o1nccc1C(=O)N(Cc1nccn1C)C1CC1c1ccccc1
InChI:   InChI=1/C18H18N4O2/c1-21-10-9-19-17(21)12-22(18(23)16-7-8-20-24-16)15-11-14(15)13-5-3-2-4-6-13/h2-10,14-15H,11-12H2,1H3/t14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -2.37678  SlogP: 3.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811632  Sterimol/B1: 2.48368  Sterimol/B2: 2.67147  Sterimol/B3: 4.42182
  Sterimol/B4: 9.16348  Sterimol/L: 15.0094 
 
 Surface and Volume Properties
  Accessible surface: 562.781  Positive charged surface: 372.183  Negative charged surface: 190.598  Volume: 311.375
  Hydrophobic surface: 471.011  Hydrophilic surface: 91.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.