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CHEMSTAR-ZINC03156182

MMsINC code: MMs01084648

Type: Neutral
Formula: C18H18N2
SMILES:   n1c2c(cc(cc2)C)c(cc1Nc1ccc(cc1)C)C
InChI:   InChI=1/C18H18N2/c1-12-4-7-15(8-5-12)19-18-11-14(3)16-10-13(2)6-9-17(16)20-18/h4-11H,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -5.32676  SlogP: 4.90366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271188  Sterimol/B1: 2.81543  Sterimol/B2: 2.86924  Sterimol/B3: 3.38484
  Sterimol/B4: 6.57821  Sterimol/L: 15.3916 
 
 Surface and Volume Properties
  Accessible surface: 524.111  Positive charged surface: 316.842  Negative charged surface: 201.714  Volume: 278.875
  Hydrophobic surface: 489.112  Hydrophilic surface: 34.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.