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PUBCHEM-ZINC05335046

 MMsINC code: MMs03243095
Type: Neutral
Formula: C24H23N5O
SMILES:   O(CC)C1N(N=C(C1Cn1nnc2c1cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N5O/c1-2-30-24-20(17-28-22-16-10-9-15-21(22)25-27-28)23(18-11-5-3-6-12-18)26-29(24)19-13-7-4-8-14-19/h3-16,20,24H,2,17H2,1H3/t20-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=114.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -5.09732  SlogP: 4.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942479  Sterimol/B1: 2.38942  Sterimol/B2: 3.22747  Sterimol/B3: 5.53363
  Sterimol/B4: 11.0729  Sterimol/L: 15.7816 
 
 Surface and Volume Properties
  Accessible surface: 658.887  Positive charged surface: 376.157  Negative charged surface: 282.73  Volume: 392.875
  Hydrophobic surface: 588.31  Hydrophilic surface: 70.577
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.