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PUBCHEM-ZINC01841091

 MMsINC code: MMs02821602
Type: Neutral
Formula: C10H15N
SMILES:   Nc1ccccc1CCCC
InChI:   InChI=1/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.81189  SlogP: 2.61137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936169  Sterimol/B1: 2.10595  Sterimol/B2: 3.82846  Sterimol/B3: 3.90575
  Sterimol/B4: 4.38235  Sterimol/L: 12.4022 
 
 Surface and Volume Properties
  Accessible surface: 376.939  Positive charged surface: 256.375  Negative charged surface: 120.564  Volume: 173.625
  Hydrophobic surface: 307.452  Hydrophilic surface: 69.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.