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IFLAB-ZINC04315306

 MMsINC code: MMs02039408
Type: Ionized
Formula: C22H27N4O2+
SMILES:   O(CC)c1ccc(NC(=O)C[NH+]2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C22H26N4O2/c1-2-28-18-11-9-17(10-12-18)23-21(27)15-26-13-5-6-16(14-26)22-24-19-7-3-4-8-20(19)25-22/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,23,27)(H,24,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.34589  SlogP: 2.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282095  Sterimol/B1: 2.7595  Sterimol/B2: 4.39309  Sterimol/B3: 4.50195
  Sterimol/B4: 4.79626  Sterimol/L: 24.1642 
 
 Surface and Volume Properties
  Accessible surface: 706.646  Positive charged surface: 493.589  Negative charged surface: 213.057  Volume: 380.25
  Hydrophobic surface: 589.882  Hydrophilic surface: 116.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02039407
IFLAB-ZINC04315306