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NANOSIN-ZINC04746561

 MMsINC code: MMs02210995
Type: Neutral
Formula: C15H20N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)CCC
InChI:   InChI=1/C15H20N2O/c1-3-4-14-15-11(7-8-16-14)12-9-10(18-2)5-6-13(12)17-15/h5-6,9,14,16-17H,3-4,7-8H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.84665  SlogP: 3.25887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375687  Sterimol/B1: 2.55562  Sterimol/B2: 2.61734  Sterimol/B3: 3.6765
  Sterimol/B4: 6.86227  Sterimol/L: 16.3621 
 
 Surface and Volume Properties
  Accessible surface: 487.804  Positive charged surface: 375.751  Negative charged surface: 106.53  Volume: 254.625
  Hydrophobic surface: 418.782  Hydrophilic surface: 69.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02210996
NANOSIN-ZINC04746561