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COMGENEX-ZINC04345525

 MMsINC code: MMs01131233
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCOC)C)c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O2/c1-14-8-10-16(11-9-14)23-19(15(2)21-12-13-25-3)22-18-7-5-4-6-17(18)20(23)24/h4-11,15,21H,12-13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.62003  SlogP: 3.30992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123093  Sterimol/B1: 2.5752  Sterimol/B2: 3.46783  Sterimol/B3: 4.3337
  Sterimol/B4: 10.9736  Sterimol/L: 15.1854 
 
 Surface and Volume Properties
  Accessible surface: 622.99  Positive charged surface: 433.003  Negative charged surface: 189.987  Volume: 342.75
  Hydrophobic surface: 550.871  Hydrophilic surface: 72.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01131234
COMGENEX-ZINC04345525