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PUBCHEM-ZINC06869113

 MMsINC code: MMs03883376
Type: Neutral
Formula: C9H14N2
SMILES:   n1ccccc1CNCCC
InChI:   InChI=1/C9H14N2/c1-2-6-10-8-9-5-3-4-7-11-9/h3-5,7,10H,2,6,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.54914  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660484  Sterimol/B1: 2.81521  Sterimol/B2: 3.57863  Sterimol/B3: 3.63703
  Sterimol/B4: 3.80953  Sterimol/L: 13.3459 
 
 Surface and Volume Properties
  Accessible surface: 388.264  Positive charged surface: 292.08  Negative charged surface: 96.1841  Volume: 169.75
  Hydrophobic surface: 332.134  Hydrophilic surface: 56.13
 
 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


MMs03883377
PUBCHEM-ZINC06869113