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IBS-ZINC05325390

 MMsINC code: MMs01939693
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O1CC[NH+](CC1)CCNc1ncnc2n(c(C)c(c12)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H27N5O2/c1-15-16(2)26(17-4-6-18(27-3)7-5-17)21-19(15)20(23-14-24-21)22-8-9-25-10-12-28-13-11-25/h4-7,14H,8-13H2,1-3H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.32951  SlogP: 1.37294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200721  Sterimol/B1: 2.38805  Sterimol/B2: 2.92674  Sterimol/B3: 3.51438
  Sterimol/B4: 7.80967  Sterimol/L: 21.9159 
 
 Surface and Volume Properties
  Accessible surface: 687.42  Positive charged surface: 544.43  Negative charged surface: 137.622  Volume: 385.625
  Hydrophobic surface: 576.779  Hydrophilic surface: 110.641
 
 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:


MMs01939692
IBS-ZINC05325390