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IFLAB-ZINC04850970

 MMsINC code: MMs02064949
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H32N4O2/c1-18-9-11-21(12-10-18)22(28-15-13-27(3)14-16-28)17-25-23(29)24(30)26-19(2)20-7-5-4-6-8-20/h4-12,19,22H,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.19284  SlogP: 1.05102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812156  Sterimol/B1: 3.75501  Sterimol/B2: 4.20127  Sterimol/B3: 4.32991
  Sterimol/B4: 7.61306  Sterimol/L: 19.7397 
 
 Surface and Volume Properties
  Accessible surface: 732.536  Positive charged surface: 533.174  Negative charged surface: 199.361  Volume: 428.25
  Hydrophobic surface: 635.627  Hydrophilic surface: 96.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02064948
IFLAB-ZINC04850970