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IBS-ZINC02272500

 MMsINC code: MMs01820662
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C23H25N3O4/c1-3-30-23(28)22-21(18-12-17(29-2)8-9-19(18)24-22)25-20(27)14-26-11-10-15-6-4-5-7-16(15)13-26/h4-9,12,24H,3,10-11,13-14H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -4.61438  SlogP: 2.19927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705271  Sterimol/B1: 2.53668  Sterimol/B2: 4.26363  Sterimol/B3: 4.73897
  Sterimol/B4: 12.3676  Sterimol/L: 18.6586 
 
 Surface and Volume Properties
  Accessible surface: 725.459  Positive charged surface: 507.473  Negative charged surface: 211.341  Volume: 398.25
  Hydrophobic surface: 594.303  Hydrophilic surface: 131.156
 
 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:


MMs01820661
IBS-ZINC02272500