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IFLAB-ZINC04330628

 MMsINC code: MMs02042447
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-17-7-10-20(15-18(17)2)26-24(30)23(29)25-16-22(28-13-5-6-14-28)19-8-11-21(12-9-19)27(3)4/h7-12,15,22H,5-6,13-14,16H2,1-4H3,(H,25,29)(H,26,30)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0875 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: 0.0808018  Sterimol/B1: 3.99124  Sterimol/B2: 4.2318  Sterimol/B3: 5.16488
  Sterimol/B4: 7.81725  Sterimol/L: 19.398 
 
 Surface and Volume Properties
  Accessible surface: 750.334  Positive charged surface: 564.709  Negative charged surface: 185.626  Volume: 430.125
  Hydrophobic surface: 651.893  Hydrophilic surface: 98.441
 
 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:


MMs02042446
IFLAB-ZINC04330628