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CHEMBLOCK-ZINC04622762

 MMsINC code: MMs00563305
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1ccccc1C(=O)Nc1cc2nc3n(CCN(C3)C3CCCCC3)c2cc1
InChI:   InChI=1/C24H28N4O2/c1-30-22-10-6-5-9-19(22)24(29)25-17-11-12-21-20(15-17)26-23-16-27(13-14-28(21)23)18-7-3-2-4-8-18/h5-6,9-12,15,18H,2-4,7-8,13-14,16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.04221  SlogP: 4.9783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252805  Sterimol/B1: 2.26354  Sterimol/B2: 2.87917  Sterimol/B3: 4.47545
  Sterimol/B4: 8.60806  Sterimol/L: 21.2202 
 
 Surface and Volume Properties
  Accessible surface: 696.967  Positive charged surface: 509.286  Negative charged surface: 187.681  Volume: 400.375
  Hydrophobic surface: 627.973  Hydrophilic surface: 68.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00563306
CHEMBLOCK-ZINC04622762