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COMGENEX-ZINC06690440

 MMsINC code: MMs01185821
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)CC
InChI:   InChI=1/C17H23N3O3/c1-4-11(3)20-14-7-6-12(17(22)23)10-13(14)19-15(20)8-9-18-16(21)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,21)(H,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.77273  SlogP: 2.86967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679642  Sterimol/B1: 2.20589  Sterimol/B2: 3.24477  Sterimol/B3: 3.99459
  Sterimol/B4: 9.70112  Sterimol/L: 18.274 
 
 Surface and Volume Properties
  Accessible surface: 596.491  Positive charged surface: 393.259  Negative charged surface: 203.231  Volume: 313.25
  Hydrophobic surface: 363.442  Hydrophilic surface: 233.049
 
 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


MMs01185822
COMGENEX-ZINC06690440