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IBS-ZINC02248695

 MMsINC code: MMs01814821
Type: Neutral
Formula: C20H20N2O
SMILES:   O=C(C(N1CCc2c(C1)cccc2)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N2O/c1-14(22-11-10-15-6-2-3-7-16(15)13-22)20(23)18-12-21-19-9-5-4-8-17(18)19/h2-9,12,14,21H,10-11,13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -4.15656  SlogP: 4.06377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539885  Sterimol/B1: 2.22686  Sterimol/B2: 2.53566  Sterimol/B3: 4.07363
  Sterimol/B4: 7.89536  Sterimol/L: 16.3643 
 
 Surface and Volume Properties
  Accessible surface: 551.286  Positive charged surface: 327.281  Negative charged surface: 217.783  Volume: 308.625
  Hydrophobic surface: 472.061  Hydrophilic surface: 79.225
 
 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


MMs01814822
IBS-ZINC02248695