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IFLAB-ZINC04330516

 MMsINC code: MMs02042405
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O=C(Nc1cc(cc(c1)C)C)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-17-13-18(2)15-20(14-17)26-24(30)23(29)25-16-22(28-11-5-6-12-28)19-7-9-21(10-8-19)27(3)4/h7-10,13-15,22H,5-6,11-12,16H2,1-4H3,(H,25,29)(H,26,30)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.82857  SlogP: 1.93964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042947  Sterimol/B1: 3.50708  Sterimol/B2: 3.77074  Sterimol/B3: 3.98911
  Sterimol/B4: 7.24362  Sterimol/L: 21.2771 
 
 Surface and Volume Properties
  Accessible surface: 749.431  Positive charged surface: 567.265  Negative charged surface: 182.166  Volume: 428.875
  Hydrophobic surface: 658.727  Hydrophilic surface: 90.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02042404
IFLAB-ZINC04330516