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CHEMBRIDGE-ZINC04990135

 MMsINC code: MMs00822428
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C(=O)C1CCCN(C1)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C17H22N2O2/c1-2-21-17(20)13-6-5-9-19(11-13)12-14-10-18-16-8-4-3-7-15(14)16/h3-4,7-8,10,13,18H,2,5-6,9,11-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.59047  SlogP: 3.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753278  Sterimol/B1: 3.05065  Sterimol/B2: 4.15778  Sterimol/B3: 4.2793
  Sterimol/B4: 5.35666  Sterimol/L: 17.2305 
 
 Surface and Volume Properties
  Accessible surface: 552.84  Positive charged surface: 389.989  Negative charged surface: 159.807  Volume: 291.125
  Hydrophobic surface: 448.569  Hydrophilic surface: 104.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00822429
CHEMBRIDGE-ZINC04990135