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COMGENEX-ZINC06704926

 MMsINC code: MMs01189135
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NCc1cccnc1)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H25N3O/c1-18-9-11-20(12-10-18)22(14-25(29)27-16-19-6-5-13-26-15-19)23-17-28(2)24-8-4-3-7-21(23)24/h3-13,15,17,22H,14,16H2,1-2H3,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.28445  SlogP: 5.34572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156446  Sterimol/B1: 1.969  Sterimol/B2: 4.58299  Sterimol/B3: 5.03286
  Sterimol/B4: 10.5054  Sterimol/L: 17.6414 
 
 Surface and Volume Properties
  Accessible surface: 704.545  Positive charged surface: 473.439  Negative charged surface: 226.385  Volume: 393.5
  Hydrophobic surface: 642.331  Hydrophilic surface: 62.214
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.