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COMGENEX-ZINC06696905

 MMsINC code: MMs01188798
Type: Neutral
Formula: C19H22N4O4
SMILES:   o1cccc1Cn1c2c(nc1CCNC(=O)NC(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H22N4O4/c1-12(2)21-19(26)20-8-7-17-22-15-10-13(18(24)25)5-6-16(15)23(17)11-14-4-3-9-27-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,25)(H2,20,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.72252  SlogP: 2.89227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667123  Sterimol/B1: 3.6806  Sterimol/B2: 3.78045  Sterimol/B3: 5.03699
  Sterimol/B4: 5.7485  Sterimol/L: 19.283 
 
 Surface and Volume Properties
  Accessible surface: 643.107  Positive charged surface: 406.623  Negative charged surface: 236.484  Volume: 350.625
  Hydrophobic surface: 411.317  Hydrophilic surface: 231.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01188799
COMGENEX-ZINC06696905