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IBS-ZINC04040529

 MMsINC code: MMs01876796
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-/m1/s1

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Potential Energy
Epot(MMFF94)=67.8896 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: 0.0634399  Sterimol/B1: 2.61648  Sterimol/B2: 3.96002  Sterimol/B3: 3.98629
  Sterimol/B4: 9.47915  Sterimol/L: 18.6564 
 
 Surface and Volume Properties
  Accessible surface: 688.033  Positive charged surface: 434.399  Negative charged surface: 253.633  Volume: 387.75
  Hydrophobic surface: 568.448  Hydrophilic surface: 119.585
 
 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.