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PEAKDALE-ZINC01740116

 MMsINC code: MMs02614745
Type: Neutral
Formula: C24H24N4O3
SMILES:   o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCCCN1CCOCC1)cccc2
InChI:   InChI=1/C24H24N4O3/c29-24(26-8-3-9-28-10-12-30-13-11-28)20-7-6-18-15-25-16-19(23(18)27-20)22-14-17-4-1-2-5-21(17)31-22/h1-2,4-7,14-16H,3,8-13H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.24598  SlogP: 3.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039479  Sterimol/B1: 2.36982  Sterimol/B2: 2.82047  Sterimol/B3: 3.83432
  Sterimol/B4: 10.9867  Sterimol/L: 18.1156 
 
 Surface and Volume Properties
  Accessible surface: 688.024  Positive charged surface: 496.282  Negative charged surface: 180.329  Volume: 400.875
  Hydrophobic surface: 591.599  Hydrophilic surface: 96.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02614746
PEAKDALE-ZINC01740116