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IBS-ZINC00518985

 MMsINC code: MMs01744187
Type: Neutral
Formula: C16H22N4O4
SMILES:   O(C)c1cc(ccc1O)C1N(C)C(=O)NC2N(C)C(=O)NC(C12)C
InChI:   InChI=1/C16H22N4O4/c1-8-12-13(9-5-6-10(21)11(7-9)24-4)19(2)16(23)18-14(12)20(3)15(22)17-8/h5-8,12-14,21H,1-4H3,(H,17,22)(H,18,23)/t8-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -1.44442  SlogP: 1.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336353  Sterimol/B1: 2.46206  Sterimol/B2: 3.08037  Sterimol/B3: 6.32353
  Sterimol/B4: 7.4922  Sterimol/L: 13.3253 
 
 Surface and Volume Properties
  Accessible surface: 531  Positive charged surface: 405.754  Negative charged surface: 125.246  Volume: 304.625
  Hydrophobic surface: 346.647  Hydrophilic surface: 184.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.