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CHEMDIV-ZINC03007980

 MMsINC code: MMs00901315
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(NCCCN(Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C26H26N4O/c1-30(19-20-9-3-2-4-10-20)16-8-15-28-26(31)23-17-25(21-11-7-14-27-18-21)29-24-13-6-5-12-22(23)24/h2-7,9-14,17-18H,8,15-16,19H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.735 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: 0.02757  Sterimol/B1: 2.25072  Sterimol/B2: 5.45975  Sterimol/B3: 6.30559
  Sterimol/B4: 7.79306  Sterimol/L: 20.1071 
 
 Surface and Volume Properties
  Accessible surface: 737.275  Positive charged surface: 486.608  Negative charged surface: 240.162  Volume: 417.125
  Hydrophobic surface: 659.079  Hydrophilic surface: 78.196
 
 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


MMs00901316
CHEMDIV-ZINC03007980