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CHEMDIV-ZINC06796529

 MMsINC code: MMs01025409
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1c2cccnc2N(CCCC(=O)NCc2ncccc2)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H22N4O3/c28-20(26-16-18-10-4-5-13-24-18)12-7-15-27-22-19(11-6-14-25-22)30-21(23(27)29)17-8-2-1-3-9-17/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -3.42016  SlogP: 3.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797911  Sterimol/B1: 2.62526  Sterimol/B2: 3.083  Sterimol/B3: 6.29572
  Sterimol/B4: 8.51664  Sterimol/L: 18.7888 
 
 Surface and Volume Properties
  Accessible surface: 688.531  Positive charged surface: 456.904  Negative charged surface: 231.627  Volume: 382.125
  Hydrophobic surface: 571.794  Hydrophilic surface: 116.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.