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IBS-ZINC04040526

 MMsINC code: MMs01876795
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCCCn2ccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C23H22N4O3/c28-21(25-11-6-13-26-14-12-24-16-26)20(15-17-7-2-1-3-8-17)27-22(29)18-9-4-5-10-19(18)23(27)30/h1-5,7-10,12,14,16,20H,6,11,13,15H2,(H,25,28)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=68.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.43101  SlogP: 2.56327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596837  Sterimol/B1: 2.5937  Sterimol/B2: 3.93457  Sterimol/B3: 3.94018
  Sterimol/B4: 9.44897  Sterimol/L: 18.8339 
 
 Surface and Volume Properties
  Accessible surface: 687.465  Positive charged surface: 432.551  Negative charged surface: 254.914  Volume: 386.625
  Hydrophobic surface: 564.439  Hydrophilic surface: 123.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.