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ENAMINE-ZINC03302103

 MMsINC code: MMs01359166
Type: Neutral
Formula: C24H23N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)N1CCCc3c1cccc3)C)=O)CCC2
InChI:   InChI=1/C24H23N3O4/c1-15(22(28)26-12-4-7-16-6-2-3-8-20(16)26)31-24(30)17-10-11-18-19(14-17)25-21-9-5-13-27(21)23(18)29/h2-3,6,8,10-11,14-15H,4-5,7,9,12-13H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=110.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.30301  SlogP: 3.49087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224484  Sterimol/B1: 2.33031  Sterimol/B2: 2.85228  Sterimol/B3: 5.16864
  Sterimol/B4: 7.23668  Sterimol/L: 21.3374 
 
 Surface and Volume Properties
  Accessible surface: 683.224  Positive charged surface: 441.06  Negative charged surface: 242.165  Volume: 391
  Hydrophobic surface: 555.119  Hydrophilic surface: 128.105
 
 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.