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MAYBRIDGE-ZINC04360831

MMsINC code: MMs02170586

Type: Neutral
Formula: C19H23N3
SMILES:   N(=Nc1ccccc1)c1cc2CCCN(c2cc1)CCCC
InChI:   InChI=1/C19H23N3/c1-2-3-13-22-14-7-8-16-15-18(11-12-19(16)22)21-20-17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -4.63493  SlogP: 5.65467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149814  Sterimol/B1: 2.4393  Sterimol/B2: 2.926  Sterimol/B3: 2.99464
  Sterimol/B4: 7.60036  Sterimol/L: 18.9275 
 
 Surface and Volume Properties
  Accessible surface: 591.157  Positive charged surface: 390.773  Negative charged surface: 200.384  Volume: 313.25
  Hydrophobic surface: 559.174  Hydrophilic surface: 31.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.