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CHEMDIV-ZINC02941752

 MMsINC code: MMs00895731
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCCN(CC)CC)ccc1
InChI:   InChI=1/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.88635  SlogP: 2.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547763  Sterimol/B1: 2.0741  Sterimol/B2: 5.44966  Sterimol/B3: 6.78384
  Sterimol/B4: 8.52577  Sterimol/L: 16.9763 
 
 Surface and Volume Properties
  Accessible surface: 733.574  Positive charged surface: 514.515  Negative charged surface: 219.058  Volume: 405.25
  Hydrophobic surface: 604.97  Hydrophilic surface: 128.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00895732
CHEMDIV-ZINC02941752