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ANALYTICONDISCOVERY-ZINC03840203

 MMsINC code: MMs00027078
Type: Neutral
Formula: C18H26N4O6
SMILES:   OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C18H26N4O6/c1-10-2-4-11(5-3-10)21-17(27)22-12-8-18(28,9-13(23)15(12)25)16(26)20-7-6-14(19)24/h2-5,12-13,15,23,25,28H,6-9H2,1H3,(H2,19,24)(H,20,26)(H2,21,22,27)/t12-,13+,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.428 g/mol  logS: -2.17992  SlogP: -1.27658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476661  Sterimol/B1: 2.72768  Sterimol/B2: 2.73453  Sterimol/B3: 5.09001
  Sterimol/B4: 6.37604  Sterimol/L: 22.5127 
 
 Surface and Volume Properties
  Accessible surface: 688.96  Positive charged surface: 474.043  Negative charged surface: 214.917  Volume: 356.75
  Hydrophobic surface: 385.065  Hydrophilic surface: 303.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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.