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KEYORGANICS-ZINC04051062

 MMsINC code: MMs02119187
Type: Ionized
Formula: C21H26N4O4+2
SMILES:   O1c2cccnc2NC(=O)C1CC[NH+]1CC[NH+](CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C21H24N4O4/c26-21-18(29-17-2-1-6-22-20(17)23-21)5-7-24-8-10-25(11-9-24)13-15-3-4-16-19(12-15)28-14-27-16/h1-4,6,12,18H,5,7-11,13-14H2,(H,22,23,26)/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -2.65992  SlogP: -0.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088659  Sterimol/B1: 2.42267  Sterimol/B2: 3.051  Sterimol/B3: 6.42586
  Sterimol/B4: 7.80335  Sterimol/L: 18.0558 
 
 Surface and Volume Properties
  Accessible surface: 674.66  Positive charged surface: 505.879  Negative charged surface: 168.781  Volume: 378.5
  Hydrophobic surface: 475.802  Hydrophilic surface: 198.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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:


MMs02119186
KEYORGANICS-ZINC04051062