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ACROSORGANICS-ZINC01656334

 MMsINC code: MMs00010326
Type: Neutral
Formula: C9H13N
SMILES:   NCCc1ccc(cc1)C
InChI:   InChI=1/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.58519  SlogP: 1.49619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654566  Sterimol/B1: 2.34342  Sterimol/B2: 3.11675  Sterimol/B3: 3.58367
  Sterimol/B4: 3.70074  Sterimol/L: 11.9317 
 
 Surface and Volume Properties
  Accessible surface: 357.583  Positive charged surface: 242.723  Negative charged surface: 114.86  Volume: 156.125
  Hydrophobic surface: 289.832  Hydrophilic surface: 67.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00010327
ACROSORGANICS-ZINC01656334