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COMGENEX-ZINC04345451

 MMsINC code: MMs01131196
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCN1CCCC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O/c1-18-8-7-11-20(16-18)27-22(17-21(25-27)19-9-3-2-4-10-19)23(28)24-12-15-26-13-5-6-14-26/h2-4,7-11,16-17H,5-6,12-15H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -5.15721  SlogP: 3.67332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033121  Sterimol/B1: 2.40651  Sterimol/B2: 2.55053  Sterimol/B3: 4.43408
  Sterimol/B4: 12.2909  Sterimol/L: 17.9151 
 
 Surface and Volume Properties
  Accessible surface: 703.892  Positive charged surface: 462.923  Negative charged surface: 240.969  Volume: 384
  Hydrophobic surface: 651.445  Hydrophilic surface: 52.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01131197
COMGENEX-ZINC04345451