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IBS-ZINC06624353

 MMsINC code: MMs01958407
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(CC(C)C)C1=O)cccc2
InChI:   InChI=1/C23H25N3O2/c1-14(2)13-26-20-7-5-4-6-18(20)23(22(26)27)21-16(10-11-24-23)17-12-15(28-3)8-9-19(17)25-21/h4-9,12,14,24-25H,10-11,13H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.54604  SlogP: 3.87987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209572  Sterimol/B1: 2.78145  Sterimol/B2: 3.99188  Sterimol/B3: 5.88701
  Sterimol/B4: 7.61945  Sterimol/L: 16.5921 
 
 Surface and Volume Properties
  Accessible surface: 625.066  Positive charged surface: 433.015  Negative charged surface: 185.743  Volume: 371.5
  Hydrophobic surface: 534.458  Hydrophilic surface: 90.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01958408
IBS-ZINC06624353