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IFLAB-ZINC04330841

 MMsINC code: MMs02042524
Type: Neutral
Formula: C23H30N4O3
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)Nc1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O3/c1-17-4-8-19(9-5-17)25-23(29)22(28)24-16-21(27-12-14-30-15-13-27)18-6-10-20(11-7-18)26(2)3/h4-11,21H,12-16H2,1-3H3,(H,24,28)(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.11814  SlogP: 2.28472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480202  Sterimol/B1: 2.9854  Sterimol/B2: 4.24733  Sterimol/B3: 6.87966
  Sterimol/B4: 7.30101  Sterimol/L: 19.2248 
 
 Surface and Volume Properties
  Accessible surface: 733.785  Positive charged surface: 547.89  Negative charged surface: 185.894  Volume: 410.125
  Hydrophobic surface: 633.373  Hydrophilic surface: 100.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02042525
IFLAB-ZINC04330841