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IBS-ZINC02260006

 MMsINC code: MMs01817383
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)c1cc(CNC(=O)C[NH+]2CCCCC2)c(cc1)C)C
InChI:   InChI=1/C24H28N4O2/c1-17-10-11-18(23-20-8-4-5-9-21(20)24(30)27(2)26-23)14-19(17)15-25-22(29)16-28-12-6-3-7-13-28/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.10106  SlogP: 1.78442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407813  Sterimol/B1: 2.19535  Sterimol/B2: 2.98439  Sterimol/B3: 4.61453
  Sterimol/B4: 8.42567  Sterimol/L: 20.5881 
 
 Surface and Volume Properties
  Accessible surface: 718.337  Positive charged surface: 515.915  Negative charged surface: 202.422  Volume: 408.5
  Hydrophobic surface: 603.917  Hydrophilic surface: 114.42
 
 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:


MMs01817382
IBS-ZINC02260006