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PUBCHEM-ZINC01105078

 MMsINC code: MMs02771064
Type: Neutral
Formula: C17H18N4O
SMILES:   O=C1NN=C(N1NC(C)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C17H18N4O/c1-13(15-10-6-3-7-11-15)20-21-16(18-19-17(21)22)12-14-8-4-2-5-9-14/h2-11,13,20H,12H2,1H3,(H,19,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.86295  SlogP: 2.92907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116531  Sterimol/B1: 3.24002  Sterimol/B2: 3.43337  Sterimol/B3: 4.29924
  Sterimol/B4: 7.02783  Sterimol/L: 14.7449 
 
 Surface and Volume Properties
  Accessible surface: 546.728  Positive charged surface: 318.802  Negative charged surface: 227.926  Volume: 290
  Hydrophobic surface: 425.472  Hydrophilic surface: 121.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.