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IBS-ZINC06665355

 MMsINC code: MMs01964335
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CCN1CC(CCC1)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C24H29N3O2/c1-17-7-6-12-27(16-17)13-14-29-20-10-11-21(22(28)15-20)24-23(18(2)25-26-24)19-8-4-3-5-9-19/h3-5,8-11,15,17,28H,6-7,12-14,16H2,1-2H3,(H,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=100.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.49811  SlogP: 4.86842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781014  Sterimol/B1: 3.43674  Sterimol/B2: 4.58594  Sterimol/B3: 5.13736
  Sterimol/B4: 5.90474  Sterimol/L: 18.2898 
 
 Surface and Volume Properties
  Accessible surface: 699.227  Positive charged surface: 503.685  Negative charged surface: 195.543  Volume: 398.5
  Hydrophobic surface: 573.044  Hydrophilic surface: 126.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01964336
IBS-ZINC06665355