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PUBCHEM-ZINC03734750

 MMsINC code: MMs03063111
Type: Neutral
Formula: C16H20N2O
SMILES:   O(CC)c1c2ncccc2c(cc1)C1NCCCC1
InChI:   InChI=1/C16H20N2O/c1-2-19-15-9-8-12(14-7-3-4-10-17-14)13-6-5-11-18-16(13)15/h5-6,8-9,11,14,17H,2-4,7,10H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.84566  SlogP: 3.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539058  Sterimol/B1: 2.54313  Sterimol/B2: 3.22765  Sterimol/B3: 3.40886
  Sterimol/B4: 7.22186  Sterimol/L: 14.8869 
 
 Surface and Volume Properties
  Accessible surface: 501.947  Positive charged surface: 373.162  Negative charged surface: 124.217  Volume: 264.125
  Hydrophobic surface: 437.686  Hydrophilic surface: 64.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03063112
PUBCHEM-ZINC03734750