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CHEMDIV-ZINC06796394

 MMsINC code: MMs01025362
Type: Neutral
Formula: C23H28N4O3
SMILES:   O1c2cccnc2N(CC(=O)NCCN2CCCCCC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H28N4O3/c28-20(24-13-16-26-14-6-1-2-7-15-26)17-27-22-19(11-8-12-25-22)30-21(23(27)29)18-9-4-3-5-10-18/h3-5,8-12,21H,1-2,6-7,13-17H2,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -3.5276  SlogP: 2.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113014  Sterimol/B1: 2.59253  Sterimol/B2: 3.90607  Sterimol/B3: 5.55793
  Sterimol/B4: 8.5134  Sterimol/L: 17.3414 
 
 Surface and Volume Properties
  Accessible surface: 685.904  Positive charged surface: 498.232  Negative charged surface: 187.672  Volume: 396.875
  Hydrophobic surface: 593.102  Hydrophilic surface: 92.802
 
 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


MMs01025363
CHEMDIV-ZINC06796394