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NCID-ZINC01644618

 MMsINC code: MMs02285655
Type: Neutral
Formula: C11H15N
SMILES:   N1c2c(cccc2C)C(C)C1C
InChI:   InChI=1/C11H15N/c1-7-5-4-6-10-8(2)9(3)12-11(7)10/h4-6,8-9,12H,1-3H3/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.05466  SlogP: 2.91252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104656  Sterimol/B1: 2.12166  Sterimol/B2: 2.94603  Sterimol/B3: 3.51218
  Sterimol/B4: 6.42165  Sterimol/L: 10.6149 
 
 Surface and Volume Properties
  Accessible surface: 369.218  Positive charged surface: 248.549  Negative charged surface: 120.67  Volume: 180.5
  Hydrophobic surface: 316.455  Hydrophilic surface: 52.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.