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CHEMDIV-ZINC06823515

 MMsINC code: MMs01044687
Type: Neutral
Formula: C24H26N4O2
SMILES:   o1c(nnc1C(=O)NC1CCCC1)-c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C24H26N4O2/c29-22(25-21-7-3-4-8-21)24-27-26-23(30-24)19-11-9-17(10-12-19)15-28-14-13-18-5-1-2-6-20(18)16-28/h1-2,5-6,9-12,21H,3-4,7-8,13-16H2,(H,25,29)

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Potential Energy
Epot(MMFF94)=97.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.109  SlogP: 4.50007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319394  Sterimol/B1: 2.68659  Sterimol/B2: 2.91654  Sterimol/B3: 4.29093
  Sterimol/B4: 8.05596  Sterimol/L: 21.1926 
 
 Surface and Volume Properties
  Accessible surface: 725.818  Positive charged surface: 466.459  Negative charged surface: 259.359  Volume: 395.5
  Hydrophobic surface: 601.934  Hydrophilic surface: 123.884
 
 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


MMs01044688
CHEMDIV-ZINC06823515