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CHEMDIV-ZINC04910545

 MMsINC code: MMs00964390
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NCCN1CCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H28N4O/c1-2-18-9-11-19(12-10-18)26-23-17-21(20-7-3-4-8-22(20)27-23)24(29)25-13-16-28-14-5-6-15-28/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.49054  SlogP: 4.36637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243395  Sterimol/B1: 2.41405  Sterimol/B2: 2.47393  Sterimol/B3: 4.38229
  Sterimol/B4: 9.83646  Sterimol/L: 21.2123 
 
 Surface and Volume Properties
  Accessible surface: 716.518  Positive charged surface: 497.578  Negative charged surface: 213.693  Volume: 400.625
  Hydrophobic surface: 618.292  Hydrophilic surface: 98.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00964391
CHEMDIV-ZINC04910545