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IBS-ZINC01322112

 MMsINC code: MMs01767245
Type: Ionized
Formula: C24H27N4O+
SMILES:   O(C)c1ccc(cc1Cn1nc(cc1C)C)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H26N4O/c1-15-12-16(2)28(27-15)14-18-13-17(8-9-22(18)29-3)23-24-20(10-11-25-23)19-6-4-5-7-21(19)26-24/h4-9,12-13,23,25-26H,10-11,14H2,1-3H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -4.27069  SlogP: 3.60891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260517  Sterimol/B1: 2.3287  Sterimol/B2: 3.38621  Sterimol/B3: 7.01159
  Sterimol/B4: 10.279  Sterimol/L: 14.8857 
 
 Surface and Volume Properties
  Accessible surface: 684.544  Positive charged surface: 491.668  Negative charged surface: 187.688  Volume: 396.25
  Hydrophobic surface: 607.279  Hydrophilic surface: 77.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01767244
IBS-ZINC01322112