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PUBCHEM-ZINC02010728

 MMsINC code: MMs02848887
Type: Neutral
Formula: C19H25N3
SMILES:   N1c2c(CN(c3c1cccc3)CCN(CC)CC)cccc2
InChI:   InChI=1/C19H25N3/c1-3-21(4-2)13-14-22-15-16-9-5-6-10-17(16)20-18-11-7-8-12-19(18)22/h5-12,20H,3-4,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -3.60732  SlogP: 4.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268609  Sterimol/B1: 2.70129  Sterimol/B2: 4.79173  Sterimol/B3: 5.87075
  Sterimol/B4: 6.49348  Sterimol/L: 13.5547 
 
 Surface and Volume Properties
  Accessible surface: 562.112  Positive charged surface: 382.127  Negative charged surface: 179.984  Volume: 315.75
  Hydrophobic surface: 497.276  Hydrophilic surface: 64.836
 
 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


MMs02848888
PUBCHEM-ZINC02010728