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ANALYTICONDISCOVERY-ZINC03838458

 MMsINC code: MMs00025917
Type: Neutral
Formula: C19H24N4O6
SMILES:   OC1C(NC(=O)Nc2ccc(cc2)C(=O)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C19H24N4O6/c1-9(17(20)27)21-18(28)12-7-14(16(26)15(25)8-12)23-19(29)22-13-5-3-11(4-6-13)10(2)24/h3-7,9,14-16,25-26H,8H2,1-2H3,(H2,20,27)(H,21,28)(H2,22,23,29)/t9-,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -2.65989  SlogP: -0.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047385  Sterimol/B1: 2.41631  Sterimol/B2: 2.99234  Sterimol/B3: 4.38967
  Sterimol/B4: 9.35082  Sterimol/L: 20.6837 
 
 Surface and Volume Properties
  Accessible surface: 687.642  Positive charged surface: 428.639  Negative charged surface: 259.003  Volume: 366.25
  Hydrophobic surface: 346.294  Hydrophilic surface: 341.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.