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IBS-ZINC00502339

 MMsINC code: MMs01741807
Type: Neutral
Formula: C20H18N2O2
SMILES:   O=C1N(C(=O)C2C1C1N(C2c2c1cccc2)C)c1ccc(cc1)C
InChI:   InChI=1/C20H18N2O2/c1-11-7-9-12(10-8-11)22-19(23)15-16(20(22)24)18-14-6-4-3-5-13(14)17(15)21(18)2/h3-10,15-18H,1-2H3/t15-,16+,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -3.94104  SlogP: 3.03302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130497  Sterimol/B1: 4.04118  Sterimol/B2: 4.04567  Sterimol/B3: 4.27929
  Sterimol/B4: 5.65455  Sterimol/L: 14.5887 
 
 Surface and Volume Properties
  Accessible surface: 510.375  Positive charged surface: 331.15  Negative charged surface: 179.225  Volume: 303.25
  Hydrophobic surface: 441.608  Hydrophilic surface: 68.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01741808
IBS-ZINC00502339