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CHEMDIV-ZINC04733349

 MMsINC code: MMs00945729
Type: Ionized
Formula: C23H29N4O4+
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CC[NH+](CC1)C)c1cccnc1
InChI:   InChI=1/C23H28N4O4/c1-25-8-10-27(11-9-25)23(29)20-16-12-18(30-3)19(31-4)13-17(16)22(28)26(2)21(20)15-6-5-7-24-14-15/h5-7,12-14,20-21H,8-11H2,1-4H3/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -2.18289  SlogP: 0.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254268  Sterimol/B1: 3.98482  Sterimol/B2: 5.12041  Sterimol/B3: 5.67742
  Sterimol/B4: 7.68047  Sterimol/L: 16.9981 
 
 Surface and Volume Properties
  Accessible surface: 688.001  Positive charged surface: 570.014  Negative charged surface: 117.987  Volume: 415.5
  Hydrophobic surface: 565.158  Hydrophilic surface: 122.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00945728
CHEMDIV-ZINC04733349