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NCID-ZINC02042791

MMsINC code: MMs02379299

Type: Neutral
Formula: C21H18N2
SMILES:   N(=C\1/c2cc(N(C)C)ccc2-c2c/1cccc2)/c1ccccc1
InChI:   InChI=1/C21H18N2/c1-23(2)16-12-13-18-17-10-6-7-11-19(17)21(20(18)14-16)22-15-8-4-3-5-9-15/h3-14H,1-2H3/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.389 g/mol  logS: -6.08461  SlogP: 4.9021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443052  Sterimol/B1: 3.5242  Sterimol/B2: 3.60972  Sterimol/B3: 4.10945
  Sterimol/B4: 6.46302  Sterimol/L: 15.7324 
 
 Surface and Volume Properties
  Accessible surface: 549.588  Positive charged surface: 357.276  Negative charged surface: 181.527  Volume: 311.25
  Hydrophobic surface: 537.441  Hydrophilic surface: 12.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.