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CHEMDIV-ZINC03026011

 MMsINC code: MMs00904428
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(NCCCN(Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C26H26N4O/c1-30(19-20-8-3-2-4-9-20)17-7-14-28-26(31)23-18-25(21-12-15-27-16-13-21)29-24-11-6-5-10-22(23)24/h2-6,8-13,15-16,18H,7,14,17,19H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.12415  SlogP: 4.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029246  Sterimol/B1: 2.37301  Sterimol/B2: 5.70472  Sterimol/B3: 6.46217
  Sterimol/B4: 6.94192  Sterimol/L: 20.1443 
 
 Surface and Volume Properties
  Accessible surface: 739.727  Positive charged surface: 493.96  Negative charged surface: 235.21  Volume: 418.5
  Hydrophobic surface: 664.368  Hydrophilic surface: 75.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00904429
CHEMDIV-ZINC03026011