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PUBCHEM-ZINC00416281

 MMsINC code: MMs02679402
Type: Neutral
Formula: C18H21N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(c1NC(C)(C)C)C(=CC=C2)C
InChI:   InChI=1/C18H21N3O/c1-12-6-5-7-15-19-16(13-8-10-14(22)11-9-13)17(21(12)15)20-18(2,3)4/h5-11,20,22H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.04446  SlogP: 4.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138736  Sterimol/B1: 2.81458  Sterimol/B2: 4.55854  Sterimol/B3: 4.62527
  Sterimol/B4: 6.42748  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 512.293  Positive charged surface: 311.767  Negative charged surface: 200.526  Volume: 297.125
  Hydrophobic surface: 393.97  Hydrophilic surface: 118.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.