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PUBCHEM-ZINC01536979

MMsINC code: MMs02813926

Type: Neutral
Formula: C19H25N3O
SMILES:   O(CCCN1CCN(CC1)c1ccccc1)c1cc(N)ccc1
InChI:   InChI=1/C19H25N3O/c20-17-6-4-9-19(16-17)23-15-5-10-21-11-13-22(14-12-21)18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15,20H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.12639  SlogP: 2.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253798  Sterimol/B1: 2.92339  Sterimol/B2: 3.06299  Sterimol/B3: 3.56381
  Sterimol/B4: 5.15853  Sterimol/L: 20.6373 
 
 Surface and Volume Properties
  Accessible surface: 608.732  Positive charged surface: 433.74  Negative charged surface: 174.991  Volume: 324.125
  Hydrophobic surface: 526.63  Hydrophilic surface: 82.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02813927
PUBCHEM-ZINC01536979