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PUBCHEM-ZINC03108047

 MMsINC code: MMs02995190
Type: Neutral
Formula: C15H18N2O
SMILES:   O=C1NC2=C(C=C1)C/1(N)CC(=CC(C2)\C\1=C\C)C
InChI:   InChI=1/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.18053  SlogP: 1.9402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.523684  Sterimol/B1: 2.48864  Sterimol/B2: 3.74546  Sterimol/B3: 4.26542
  Sterimol/B4: 7.05158  Sterimol/L: 12.1626 
 
 Surface and Volume Properties
  Accessible surface: 437.349  Positive charged surface: 290.536  Negative charged surface: 146.813  Volume: 241.875
  Hydrophobic surface: 311.633  Hydrophilic surface: 125.716
 
 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: no related molecules available.