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ENAMINE-ZINC06850048

 MMsINC code: MMs01705606
Type: Neutral
Formula: C23H33N3O4
SMILES:   O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C23H33N3O4/c1-16(2)26-23(29)25-15-19-9-11-20(12-10-19)22(28)30-17(3)21(27)24-14-13-18-7-5-4-6-8-18/h7,9-12,16-17H,4-6,8,13-15H2,1-3H3,(H,24,27)(H2,25,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.87551  SlogP: 3.7126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032345  Sterimol/B1: 3.85124  Sterimol/B2: 4.1168  Sterimol/B3: 4.16467
  Sterimol/B4: 4.98429  Sterimol/L: 25.5367 
 
 Surface and Volume Properties
  Accessible surface: 798.557  Positive charged surface: 557.718  Negative charged surface: 240.839  Volume: 421.125
  Hydrophobic surface: 584.708  Hydrophilic surface: 213.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.