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COMGENEX-ZINC06690099

 MMsINC code: MMs01185350
Type: Neutral
Formula: C19H27N3O3
SMILES:   OC(=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)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.75546  SlogP: 4.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166739  Sterimol/B1: 2.59088  Sterimol/B2: 4.12676  Sterimol/B3: 6.97164
  Sterimol/B4: 7.33983  Sterimol/L: 17.5577 
 
 Surface and Volume Properties
  Accessible surface: 625.065  Positive charged surface: 407.596  Negative charged surface: 217.469  Volume: 347
  Hydrophobic surface: 387.66  Hydrophilic surface: 237.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01185351
COMGENEX-ZINC06690099