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CHEMDIV-ZINC06796347

 MMsINC code: MMs01025349
Type: Neutral
Formula: C23H28N4O3
SMILES:   O1c2cccnc2N(CC(=O)NCCCN2CCCCC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H28N4O3/c28-20(24-13-8-16-26-14-5-2-6-15-26)17-27-22-19(11-7-12-25-22)30-21(23(27)29)18-9-3-1-4-10-18/h1,3-4,7,9-12,21H,2,5-6,8,13-17H2,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.425 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: 0.0671008  Sterimol/B1: 2.78602  Sterimol/B2: 2.91877  Sterimol/B3: 6.18623
  Sterimol/B4: 8.48421  Sterimol/L: 18.8031 
 
 Surface and Volume Properties
  Accessible surface: 705.464  Positive charged surface: 521.588  Negative charged surface: 183.876  Volume: 399.5
  Hydrophobic surface: 611.106  Hydrophilic surface: 94.358
 
 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


MMs01025350
CHEMDIV-ZINC06796347