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PUBCHEM-ZINC06026685

 MMsINC code: MMs03501587
Type: Neutral
Formula: C20H20N2O
SMILES:   O(CC)c1cc2c(cc1)C(NCC2)c1cc2c(cc1)cncc2
InChI:   InChI=1/C20H20N2O/c1-2-23-18-5-6-19-15(12-18)8-10-22-20(19)16-3-4-17-13-21-9-7-14(17)11-16/h3-7,9,11-13,20,22H,2,8,10H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -4.07448  SlogP: 3.96407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107286  Sterimol/B1: 2.56344  Sterimol/B2: 3.93463  Sterimol/B3: 4.16533
  Sterimol/B4: 9.0413  Sterimol/L: 15.2677 
 
 Surface and Volume Properties
  Accessible surface: 559.549  Positive charged surface: 392.997  Negative charged surface: 156.573  Volume: 308.5
  Hydrophobic surface: 496.333  Hydrophilic surface: 63.216
 
 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


MMs03501588
PUBCHEM-ZINC06026685