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CHEMDIV-ZINC04911759

 MMsINC code: MMs00965030
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1OC
InChI:   InChI=1/C24H28N4O3/c1-30-22-10-5-4-9-21(22)27-23-17-19(18-7-2-3-8-20(18)26-23)24(29)25-11-6-12-28-13-15-31-16-14-28/h2-5,7-10,17H,6,11-16H2,1H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.49265  SlogP: 3.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227281  Sterimol/B1: 2.096  Sterimol/B2: 2.4173  Sterimol/B3: 3.90195
  Sterimol/B4: 12.4318  Sterimol/L: 20.4465 
 
 Surface and Volume Properties
  Accessible surface: 739.639  Positive charged surface: 551.574  Negative charged surface: 183.015  Volume: 413.375
  Hydrophobic surface: 650.444  Hydrophilic surface: 89.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00965031
CHEMDIV-ZINC04911759