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CHEMDIV-ZINC04668051

 MMsINC code: MMs00940555
Type: Ionized
Formula: C24H31N4O2+
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCC[NH+](CCCC)C)cc1
InChI:   InChI=1/C24H30N4O2/c1-4-5-15-28(2)16-14-25-24(29)21-17-23(27-22-9-7-6-8-20(21)22)26-18-10-12-19(30-3)13-11-18/h6-13,17H,4-5,14-16H2,1-3H3,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.01921  SlogP: 3.0316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252573  Sterimol/B1: 2.5297  Sterimol/B2: 2.97258  Sterimol/B3: 4.73994
  Sterimol/B4: 9.93361  Sterimol/L: 23.2827 
 
 Surface and Volume Properties
  Accessible surface: 770.727  Positive charged surface: 554.832  Negative charged surface: 212.451  Volume: 425.75
  Hydrophobic surface: 626.038  Hydrophilic surface: 144.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00940554
CHEMDIV-ZINC04668051