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ENAMINE-ZINC05601399

 MMsINC code: MMs01626143
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(C(=O)c1ccc(cc1NC(=O)CN1CCN(CC1)Cc1ccccc1)C(OC)=O)C
InChI:   InChI=1/C23H27N3O5/c1-30-22(28)18-8-9-19(23(29)31-2)20(14-18)24-21(27)16-26-12-10-25(11-13-26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.06295  SlogP: 2.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339796  Sterimol/B1: 2.0932  Sterimol/B2: 3.30241  Sterimol/B3: 3.89179
  Sterimol/B4: 11.7211  Sterimol/L: 18.71 
 
 Surface and Volume Properties
  Accessible surface: 735.759  Positive charged surface: 556.059  Negative charged surface: 179.7  Volume: 407.25
  Hydrophobic surface: 625.304  Hydrophilic surface: 110.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01626144
ENAMINE-ZINC05601399