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CHEMBLOCK-ZINC04626198

 MMsINC code: MMs00566174
Type: Ionized
Formula: C18H24N3O3+
SMILES:   O1C(CCc2ccccc2)(C)C(O)(N(CCc2[nH+]c[nH]c2)C1=O)C
InChI:   InChI=1/C18H23N3O3/c1-17(10-8-14-6-4-3-5-7-14)18(2,23)21(16(22)24-17)11-9-15-12-19-13-20-15/h3-7,12-13,23H,8-11H2,1-2H3,(H,19,20)/p+1/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=42.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -2.98388  SlogP: 1.92344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741915  Sterimol/B1: 2.18639  Sterimol/B2: 3.18284  Sterimol/B3: 4.67658
  Sterimol/B4: 7.04901  Sterimol/L: 18.6189 
 
 Surface and Volume Properties
  Accessible surface: 604.466  Positive charged surface: 434.328  Negative charged surface: 170.138  Volume: 329.875
  Hydrophobic surface: 394.882  Hydrophilic surface: 209.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs00566173
CHEMBLOCK-ZINC04626198