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PUBCHEM-ZINC06584685

 MMsINC code: MMs03809456
Type: Neutral
Formula: C14H23N3
SMILES:   n1ccccc1NCCCCN1CCCCC1
InChI:   InChI=1/C14H23N3/c1-5-11-17(12-6-1)13-7-4-10-16-14-8-2-3-9-15-14/h2-3,8-9H,1,4-7,10-13H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -1.29004  SlogP: 2.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283992  Sterimol/B1: 2.51405  Sterimol/B2: 2.86971  Sterimol/B3: 3.55723
  Sterimol/B4: 4.94322  Sterimol/L: 17.2874 
 
 Surface and Volume Properties
  Accessible surface: 518.919  Positive charged surface: 415.418  Negative charged surface: 103.502  Volume: 256.75
  Hydrophobic surface: 468.244  Hydrophilic surface: 50.675
 
 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


MMs03809457
PUBCHEM-ZINC06584685