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COMGENEX-ZINC06690099

 MMsINC code: MMs01185351
Type: Ionized
Formula: C19H26N3O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)C(C)C)C(NC(=O)CCC)C(C)C
InChI:   InChI=1/C19H27N3O3/c1-6-7-16(23)21-17(11(2)3)18-20-14-10-13(19(24)25)8-9-15(14)22(18)12(4)5/h8-12,17H,6-7H2,1-5H3,(H,21,23)(H,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -4.01591  SlogP: 2.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154666  Sterimol/B1: 3.61752  Sterimol/B2: 4.69747  Sterimol/B3: 5.89729
  Sterimol/B4: 7.42109  Sterimol/L: 16.5707 
 
 Surface and Volume Properties
  Accessible surface: 628.365  Positive charged surface: 385.779  Negative charged surface: 242.586  Volume: 350.375
  Hydrophobic surface: 404.868  Hydrophilic surface: 223.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01185350
COMGENEX-ZINC06690099