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PUBCHEM-ZINC05731706

 MMsINC code: MMs03363593
Type: Neutral
Formula: C17H22N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1C2CC(C1)CC2
InChI:   InChI=1/C17H22N2/c1-2-4-16-15(3-1)14(11-19-16)7-8-18-17-10-12-5-6-13(17)9-12/h1-4,11-13,17-19H,5-10H2/t12-,13+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.04762  SlogP: 3.48857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708353  Sterimol/B1: 2.53839  Sterimol/B2: 2.91857  Sterimol/B3: 4.03227
  Sterimol/B4: 6.93131  Sterimol/L: 15.1286 
 
 Surface and Volume Properties
  Accessible surface: 517.685  Positive charged surface: 361.865  Negative charged surface: 151.1  Volume: 276
  Hydrophobic surface: 461.903  Hydrophilic surface: 55.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03363594
PUBCHEM-ZINC05731706