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COMGENEX-ZINC06874485

 MMsINC code: MMs01221074
Type: Neutral
Formula: C24H33N3O4
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)N3CC(CCC3)C(OCC)=O)c2C)cc1
InChI:   InChI=1/C24H33N3O4/c1-6-31-24(29)18-8-7-13-26(15-18)23(28)22-17(4)27(25-21(22)14-16(2)3)19-9-11-20(30-5)12-10-19/h9-12,16,18H,6-8,13-15H2,1-5H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=95.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.53254  SlogP: 3.80309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083566  Sterimol/B1: 2.3175  Sterimol/B2: 4.20691  Sterimol/B3: 7.05498
  Sterimol/B4: 7.46919  Sterimol/L: 21.7719 
 
 Surface and Volume Properties
  Accessible surface: 742.125  Positive charged surface: 528.844  Negative charged surface: 213.281  Volume: 428.5
  Hydrophobic surface: 612.782  Hydrophilic surface: 129.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.