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IBS-ZINC05343327

 MMsINC code: MMs01940553
Type: Ionized
Formula: C24H30N3O3+
SMILES:   O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\NCCC[NH+](CC)CC)ccc1
InChI:   InChI=1/C24H29N3O3/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)18-10-8-11-19(16-18)30-3/h6-8,10-13,16-17,25H,4-5,9,14-15H2,1-3H3/p+1/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.58776  SlogP: 2.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300749  Sterimol/B1: 2.18044  Sterimol/B2: 5.11409  Sterimol/B3: 6.41965
  Sterimol/B4: 7.70533  Sterimol/L: 19.5283 
 
 Surface and Volume Properties
  Accessible surface: 754.692  Positive charged surface: 521.824  Negative charged surface: 232.868  Volume: 419.875
  Hydrophobic surface: 627.644  Hydrophilic surface: 127.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01940551
IBS-ZINC05343327