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ENAMINE-ZINC03444737

 MMsINC code: MMs01446542
Type: Neutral
Formula: C23H32N2O4
SMILES:   O(C)c1cc(ccc1OC)C(N(C)C)CNC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C23H32N2O4/c1-6-7-14-29-19-11-8-17(9-12-19)23(26)24-16-20(25(2)3)18-10-13-21(27-4)22(15-18)28-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.39214  SlogP: 4.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406817  Sterimol/B1: 3.38513  Sterimol/B2: 3.99932  Sterimol/B3: 4.04812
  Sterimol/B4: 6.35015  Sterimol/L: 23.4726 
 
 Surface and Volume Properties
  Accessible surface: 743.539  Positive charged surface: 574.734  Negative charged surface: 168.805  Volume: 409.125
  Hydrophobic surface: 657.227  Hydrophilic surface: 86.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01446543
ENAMINE-ZINC03444737