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ANALYTICONDISCOVERY-ZINC04236056

 MMsINC code: MMs00031819
Type: Ionized
Formula: C24H27N4O4+
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3[NH2+]CCC3)C2=
O)cc1
InChI:   InChI=1/C24H26N4O4/c1-32-17-7-4-15(5-8-17)16-6-9-19-18(13-16)23(30)28-12-11-27(14-21(28)22(29)26-19)24(31)20-3-2-10-25-20/h4-9,13,20-21,25H,2-3,10-12,14H2,1H3,(H,26,29)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -4.76306  SlogP: 0.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390156  Sterimol/B1: 2.40323  Sterimol/B2: 3.98381  Sterimol/B3: 4.33558
  Sterimol/B4: 6.76132  Sterimol/L: 22.2646 
 
 Surface and Volume Properties
  Accessible surface: 699.561  Positive charged surface: 510.591  Negative charged surface: 183.75  Volume: 410.5
  Hydrophobic surface: 537.817  Hydrophilic surface: 161.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00031818
ANALYTICONDISCOVERY-ZINC04236056