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CHEMDIV-ZINC04734308

 MMsINC code: MMs00946210
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NCCCN2CCCC2)cc1
InChI:   InChI=1/C24H28N4O2/c1-30-19-11-9-18(10-12-19)27-23-21-8-3-2-7-20(21)22(17-26-23)24(29)25-13-6-16-28-14-4-5-15-28/h2-3,7-12,17H,4-6,13-16H2,1H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.78475  SlogP: 4.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257031  Sterimol/B1: 2.50848  Sterimol/B2: 2.55722  Sterimol/B3: 4.15351
  Sterimol/B4: 13.1331  Sterimol/L: 19.4056 
 
 Surface and Volume Properties
  Accessible surface: 723.839  Positive charged surface: 533.342  Negative charged surface: 182.448  Volume: 404.75
  Hydrophobic surface: 655.898  Hydrophilic surface: 67.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00946211
CHEMDIV-ZINC04734308