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ANALYTICONDISCOVERY-ZINC04237336

 MMsINC code: MMs00033280
Type: Neutral
Formula: C24H22N4O2
SMILES:   o1c2c(cc1CN1CC3CC(C1)CN1C3=CC=C(c3cncnc3)C1=O)cccc2
InChI:   InChI=1/C24H22N4O2/c29-24-21(19-9-25-15-26-10-19)5-6-22-18-7-16(12-28(22)24)11-27(13-18)14-20-8-17-3-1-2-4-23(17)30-20/h1-6,8-10,15-16,18H,7,11-14H2/t16-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.1598  SlogP: 3.7506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220411  Sterimol/B1: 2.56075  Sterimol/B2: 3.92589  Sterimol/B3: 4.353
  Sterimol/B4: 10.4168  Sterimol/L: 13.7242 
 
 Surface and Volume Properties
  Accessible surface: 627.717  Positive charged surface: 445.569  Negative charged surface: 179.102  Volume: 376.875
  Hydrophobic surface: 524.171  Hydrophilic surface: 103.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00033281
ANALYTICONDISCOVERY-ZINC04237336