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IBS-ZINC05343565

 MMsINC code: MMs01940684
Type: Tautomer
Formula: C25H29N3O2
SMILES:   O=C/1N(c2cc(ccc2C)C)C(=O)c2c(cccc2)\C\1=C/NCC1N(CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-4-27-13-7-8-19(27)15-26-16-22-20-9-5-6-10-21(20)24(29)28(25(22)30)23-14-17(2)11-12-18(23)3/h5-6,9-12,14,16,19,26H,4,7-8,13,15H2,1-3H3/b22-16+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.21956  SlogP: 3.90524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687002  Sterimol/B1: 2.43752  Sterimol/B2: 4.305  Sterimol/B3: 5.02429
  Sterimol/B4: 9.99332  Sterimol/L: 18.3589 
 
 Surface and Volume Properties
  Accessible surface: 693.375  Positive charged surface: 443.855  Negative charged surface: 249.52  Volume: 406.625
  Hydrophobic surface: 610.238  Hydrophilic surface: 83.137
 
 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:


MMs01940683
IBS-ZINC05343565