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NCID-ZINC01654396

 MMsINC code: MMs02293152
Type: Neutral
Formula: C17H22N2O
SMILES:   OC1CC2CCCN(C2)CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C17H22N2O/c20-16-10-12-4-3-8-19(11-12)9-7-14-13-5-1-2-6-15(13)18-17(14)16/h1-2,5-6,12,16,18,20H,3-4,7-11H2/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.51096  SlogP: 2.95497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383787  Sterimol/B1: 3.48943  Sterimol/B2: 3.84224  Sterimol/B3: 4.71015
  Sterimol/B4: 6.55731  Sterimol/L: 11.7251 
 
 Surface and Volume Properties
  Accessible surface: 466.99  Positive charged surface: 345.254  Negative charged surface: 118.689  Volume: 270.625
  Hydrophobic surface: 402.884  Hydrophilic surface: 64.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02293153
NCID-ZINC01654396