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BACHEM-ZINC02391047

 MMsINC code: MMs00483050
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)CC(C)C)C
InChI:   InChI=1/C19H25N3O2/c1-12(2)10-17(20)19(24)21-13(3)18(23)22-16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11-13,17H,10,20H2,1-3H3,(H,21,24)(H,22,23)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -5.21541  SlogP: 2.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651776  Sterimol/B1: 2.38129  Sterimol/B2: 2.4289  Sterimol/B3: 5.14399
  Sterimol/B4: 7.61306  Sterimol/L: 16.9303 
 
 Surface and Volume Properties
  Accessible surface: 627.785  Positive charged surface: 393.433  Negative charged surface: 223.175  Volume: 335.125
  Hydrophobic surface: 450.696  Hydrophilic surface: 177.089
 
 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


MMs00483051
BACHEM-ZINC02391047