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NCID-ZINC04830809

 MMsINC code: MMs02410845
Type: Neutral
Formula: C11H15N
SMILES:   N(C\C=C/C)(C)c1ccccc1
InChI:   InChI=1/C11H15N/c1-3-4-10-12(2)11-8-6-5-7-9-11/h3-9H,10H2,1-2H3/b4-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.13892  SlogP: 2.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628094  Sterimol/B1: 2.50849  Sterimol/B2: 3.32561  Sterimol/B3: 3.97818
  Sterimol/B4: 4.15611  Sterimol/L: 12.8108 
 
 Surface and Volume Properties
  Accessible surface: 381.184  Positive charged surface: 255.229  Negative charged surface: 125.956  Volume: 189.125
  Hydrophobic surface: 348.626  Hydrophilic surface: 32.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.