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COMGENEX-ZINC06690240

 MMsINC code: MMs01185522
Type: Neutral
Formula: C18H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)C)C(C)C
InChI:   InChI=1/C18H23N3O3/c1-10(2)16(19-11(3)22)17-20-14-8-13(18(23)24)6-7-15(14)21(17)9-12-4-5-12/h6-8,10,12,16H,4-5,9H2,1-3H3,(H,19,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.01276  SlogP: 3.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235849  Sterimol/B1: 2.39888  Sterimol/B2: 4.61215  Sterimol/B3: 6.62001
  Sterimol/B4: 7.60549  Sterimol/L: 15.3654 
 
 Surface and Volume Properties
  Accessible surface: 589.464  Positive charged surface: 366.848  Negative charged surface: 222.616  Volume: 327.375
  Hydrophobic surface: 366.351  Hydrophilic surface: 223.113
 
 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


MMs01185523
COMGENEX-ZINC06690240