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ANALYTICONDISCOVERY-ZINC04260717

 MMsINC code: MMs00034725
Type: Neutral
Formula: C19H23N3O6
SMILES:   O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)COCC(O)=O
InChI:   InChI=1/C19H23N3O6/c1-11(2)12-3-5-13(6-4-12)22-18(26)17-14(20-19(22)27)7-8-21(17)15(23)9-28-10-16(24)25/h3-6,11,14,17H,7-10H2,1-2H3,(H,20,27)(H,24,25)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -3.91838  SlogP: 0.9369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658978  Sterimol/B1: 2.85027  Sterimol/B2: 4.68389  Sterimol/B3: 4.87753
  Sterimol/B4: 6.94351  Sterimol/L: 18.6893 
 
 Surface and Volume Properties
  Accessible surface: 657.46  Positive charged surface: 437.984  Negative charged surface: 219.476  Volume: 354.25
  Hydrophobic surface: 390.009  Hydrophilic surface: 267.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00034726
ANALYTICONDISCOVERY-ZINC04260717