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ENAMINE-ZINC05660135

 MMsINC code: MMs01631378
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(N2CCCC2)cc1)C(C(=O)Nc1ccc(cc1)CC)
C
InChI:   InChI=1/C22H25N3O5/c1-3-16-6-9-18(10-7-16)23-21(26)15(2)30-22(27)17-8-11-19(20(14-17)25(28)29)24-12-4-5-13-24/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=172.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -6.34941  SlogP: 3.94137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375414  Sterimol/B1: 3.11382  Sterimol/B2: 3.17578  Sterimol/B3: 4.82849
  Sterimol/B4: 7.44731  Sterimol/L: 20.8646 
 
 Surface and Volume Properties
  Accessible surface: 714.067  Positive charged surface: 438.914  Negative charged surface: 275.153  Volume: 389
  Hydrophobic surface: 519.569  Hydrophilic surface: 194.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.