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CHEMDIV-ZINC03044803

 MMsINC code: MMs00907390
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCCN1CCCCC1)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H26N4O/c28-23(25-12-7-15-27-13-4-1-5-14-27)20-16-22(18-8-6-11-24-17-18)26-21-10-3-2-9-19(20)21/h2-3,6,8-11,16-17H,1,4-5,7,12-15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.1104  SlogP: 3.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169735  Sterimol/B1: 2.56385  Sterimol/B2: 3.08608  Sterimol/B3: 3.35504
  Sterimol/B4: 11.5935  Sterimol/L: 18.1677 
 
 Surface and Volume Properties
  Accessible surface: 682.176  Positive charged surface: 483.975  Negative charged surface: 187.13  Volume: 378.5
  Hydrophobic surface: 614.005  Hydrophilic surface: 68.171
 
 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


MMs00907391
CHEMDIV-ZINC03044803