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IBS-ZINC05270321

 MMsINC code: MMs01936240
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O1CC[NH+](CC1)CCCNc1ncnc2n(c(C)c(c12)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H29N5O2/c1-16-17(2)27(18-5-7-19(28-3)8-6-18)22-20(16)21(24-15-25-22)23-9-4-10-26-11-13-29-14-12-26/h5-8,15H,4,9-14H2,1-3H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.53128  SlogP: 1.76304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185925  Sterimol/B1: 2.45866  Sterimol/B2: 2.56742  Sterimol/B3: 3.84465
  Sterimol/B4: 7.72874  Sterimol/L: 23.3417 
 
 Surface and Volume Properties
  Accessible surface: 716.961  Positive charged surface: 572.389  Negative charged surface: 138.923  Volume: 401.625
  Hydrophobic surface: 604.095  Hydrophilic surface: 112.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01936239
IBS-ZINC05270321