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IBS-ZINC06660129

 MMsINC code: MMs01960463
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1cc(ccc1)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-14(2)20(22(27)24-18-10-6-7-15(3)11-18)25-21(26)19-12-16-8-4-5-9-17(16)13-23-19/h4-11,14,19-20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.68292  SlogP: 3.05519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493927  Sterimol/B1: 2.24944  Sterimol/B2: 3.68059  Sterimol/B3: 5.71285
  Sterimol/B4: 8.15389  Sterimol/L: 19.1636 
 
 Surface and Volume Properties
  Accessible surface: 659.351  Positive charged surface: 421.33  Negative charged surface: 238.021  Volume: 371.5
  Hydrophobic surface: 547.628  Hydrophilic surface: 111.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.