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ASINEX-ZINC00976498

 MMsINC code: MMs00227217
Type: Ionized
Formula: C22H31N2O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CC[NH+](CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C22H30N2O4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)14-18-11-15-4-5-16(18)10-15/h4-5,12-13,15-16,18H,6-11,14H2,1-3H3/p+1/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.02173  SlogP: 1.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869999  Sterimol/B1: 2.38189  Sterimol/B2: 4.2968  Sterimol/B3: 4.77531
  Sterimol/B4: 9.20812  Sterimol/L: 18.6267 
 
 Surface and Volume Properties
  Accessible surface: 686.389  Positive charged surface: 582.606  Negative charged surface: 103.783  Volume: 392.625
  Hydrophobic surface: 590.466  Hydrophilic surface: 95.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00227216
ASINEX-ZINC00976498