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COMGENEX-ZINC00732567

 MMsINC code: MMs01125340
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H23N3O/c1-18(25-17-16-19-10-4-2-5-11-19)23-26-22-15-9-8-14-21(22)24(28)27(23)20-12-6-3-7-13-20/h2-15,18,25H,16-17H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -5.83284  SlogP: 4.59777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109469  Sterimol/B1: 1.97847  Sterimol/B2: 6.29458  Sterimol/B3: 6.38256
  Sterimol/B4: 6.86912  Sterimol/L: 17.8155 
 
 Surface and Volume Properties
  Accessible surface: 664.688  Positive charged surface: 389.355  Negative charged surface: 275.333  Volume: 376.5
  Hydrophobic surface: 599.484  Hydrophilic surface: 65.204
 
 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


MMs01125341
COMGENEX-ZINC00732567