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ENAMINE-ZINC06941116

 MMsINC code: MMs01715040
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)C(=O)CNC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C24H31N3O4/c1-17-11-18(2)13-19(12-17)24(29)25-15-23(28)27-9-7-26(8-10-27)16-20-14-21(30-3)5-6-22(20)31-4/h5-6,11-14H,7-10,15-16H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.46082  SlogP: 2.66124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325514  Sterimol/B1: 2.91386  Sterimol/B2: 3.6383  Sterimol/B3: 4.15217
  Sterimol/B4: 7.16836  Sterimol/L: 22.4132 
 
 Surface and Volume Properties
  Accessible surface: 755.793  Positive charged surface: 558.199  Negative charged surface: 197.595  Volume: 422.25
  Hydrophobic surface: 661.56  Hydrophilic surface: 94.233
 
 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


MMs01715041
ENAMINE-ZINC06941116