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PUBCHEM-ZINC01018259

MMsINC code: MMs02758241

Type: Neutral
Formula: C14H17N3
SMILES:   n1cnc(N(CC)CC)cc1-c1ccccc1
InChI:   InChI=1/C14H17N3/c1-3-17(4-2)14-10-13(15-11-16-14)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.311 g/mol  logS: -3.57601  SlogP: 2.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496787  Sterimol/B1: 2.12501  Sterimol/B2: 2.53231  Sterimol/B3: 4.12505
  Sterimol/B4: 7.65436  Sterimol/L: 14.295 
 
 Surface and Volume Properties
  Accessible surface: 466.493  Positive charged surface: 315.125  Negative charged surface: 146.191  Volume: 243.75
  Hydrophobic surface: 354.478  Hydrophilic surface: 112.015
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.