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ACROSORGANICS-ZINC01561633

 MMsINC code: MMs00009231
Type: Neutral
Formula: C9H13N
SMILES:   NCCCc1ccccc1
InChI:   InChI=1/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.31304  SlogP: 1.57787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844268  Sterimol/B1: 2.54633  Sterimol/B2: 3.50113  Sterimol/B3: 3.60345
  Sterimol/B4: 3.7278  Sterimol/L: 12.1254 
 
 Surface and Volume Properties
  Accessible surface: 358.451  Positive charged surface: 245.216  Negative charged surface: 113.235  Volume: 156.5
  Hydrophobic surface: 290.152  Hydrophilic surface: 68.299
 
 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


MMs00009232
ACROSORGANICS-ZINC01561633