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COMGENEX-ZINC06712749

 MMsINC code: MMs01192067
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)C
InChI:   InChI=1/C16H21N3O3/c1-4-10(2)19-14-6-5-12(16(21)22)9-13(14)18-15(19)7-8-17-11(3)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.57096  SlogP: 2.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730201  Sterimol/B1: 2.22787  Sterimol/B2: 2.85431  Sterimol/B3: 4.17632
  Sterimol/B4: 9.25885  Sterimol/L: 17.0498 
 
 Surface and Volume Properties
  Accessible surface: 567.701  Positive charged surface: 359.762  Negative charged surface: 207.939  Volume: 297
  Hydrophobic surface: 347.111  Hydrophilic surface: 220.59
 
 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


MMs01192068
COMGENEX-ZINC06712749