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IBS-ZINC05343722

 MMsINC code: MMs01940772
Type: Tautomer
Formula: C23H25N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCC1N(CCC1)CC)c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-2-25-14-8-11-18(25)15-24-16-21-19-12-6-7-13-20(19)22(27)26(23(21)28)17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18,24H,2,8,11,14-15H2,1H3/b21-16+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.58517  SlogP: 3.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338163  Sterimol/B1: 2.3889  Sterimol/B2: 3.10476  Sterimol/B3: 3.81885
  Sterimol/B4: 9.59018  Sterimol/L: 17.8809 
 
 Surface and Volume Properties
  Accessible surface: 644.679  Positive charged surface: 406.041  Negative charged surface: 238.637  Volume: 373.125
  Hydrophobic surface: 555.893  Hydrophilic surface: 88.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01940771
IBS-ZINC05343722