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ASINEX-ZINC04904755

 MMsINC code: MMs00400596
Type: Neutral
Formula: C19H23N3O2
SMILES:   O=C1N(CCCN(C)C)C(=O)C2C1CCc1[nH]c3c(c12)cccc3
InChI:   InChI=1/C19H23N3O2/c1-21(2)10-5-11-22-18(23)13-8-9-15-16(17(13)19(22)24)12-6-3-4-7-14(12)20-15/h3-4,6-7,13,17,20H,5,8-11H2,1-2H3/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.5818  SlogP: 2.13437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12026  Sterimol/B1: 3.10432  Sterimol/B2: 3.48266  Sterimol/B3: 4.70629
  Sterimol/B4: 6.78991  Sterimol/L: 15.5586 
 
 Surface and Volume Properties
  Accessible surface: 574.034  Positive charged surface: 433.306  Negative charged surface: 136.236  Volume: 319.25
  Hydrophobic surface: 485.112  Hydrophilic surface: 88.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00400597
ASINEX-ZINC04904755