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ASINEX-ZINC04981840

 MMsINC code: MMs00421409
Type: Ionized
Formula: C22H33N4O2+
SMILES:   O=C(N1CC2[NH+](CCC2)CC1)C1(NC(=O)NCc2ccccc2)CCCCC1
InChI:   InChI=1/C22H32N4O2/c27-20(26-15-14-25-13-7-10-19(25)17-26)22(11-5-2-6-12-22)24-21(28)23-16-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2,(H2,23,24,28)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -3.48467  SlogP: 1.3446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126748  Sterimol/B1: 2.89052  Sterimol/B2: 3.31475  Sterimol/B3: 4.77228
  Sterimol/B4: 10.5677  Sterimol/L: 16.9783 
 
 Surface and Volume Properties
  Accessible surface: 681.004  Positive charged surface: 510.839  Negative charged surface: 170.165  Volume: 394.75
  Hydrophobic surface: 596.479  Hydrophilic surface: 84.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00421408
ASINEX-ZINC04981840