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CHEMDIV-ZINC06809028

 MMsINC code: MMs01036534
Type: Neutral
Formula: C24H32N4O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C
InChI:   InChI=1/C24H32N4O2/c1-15-20(12-13-21(29)25-14-18-8-10-19(30-7)11-9-18)16(2)26-23-22(15)17(3)27-28(23)24(4,5)6/h8-11H,12-14H2,1-7H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -5.53066  SlogP: 4.94703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847696  Sterimol/B1: 3.28806  Sterimol/B2: 3.30091  Sterimol/B3: 6.07048
  Sterimol/B4: 7.21339  Sterimol/L: 21.142 
 
 Surface and Volume Properties
  Accessible surface: 744.411  Positive charged surface: 513.084  Negative charged surface: 225.27  Volume: 421.25
  Hydrophobic surface: 626.066  Hydrophilic surface: 118.345
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.