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ENAMINE-ZINC06937977

 MMsINC code: MMs01714015
Type: Neutral
Formula: C23H32N2O4
SMILES:   O(CC)c1cc(ccc1OCCC)C(=O)NCC(N(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H32N2O4/c1-6-14-29-21-13-10-18(15-22(21)28-7-2)23(26)24-16-20(25(3)4)17-8-11-19(27-5)12-9-17/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)=131.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.20413  SlogP: 4.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321302  Sterimol/B1: 1.969  Sterimol/B2: 3.91257  Sterimol/B3: 3.98067
  Sterimol/B4: 10.5156  Sterimol/L: 21.8342 
 
 Surface and Volume Properties
  Accessible surface: 757.721  Positive charged surface: 577.618  Negative charged surface: 180.103  Volume: 411.25
  Hydrophobic surface: 653.671  Hydrophilic surface: 104.05
 
 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


MMs01714016
ENAMINE-ZINC06937977