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AURORAFEINCHEMIE-ZINC02606280

 MMsINC code: MMs00455148
Type: Neutral
Formula: C18H24N4O4
SMILES:   O(C(=O)C(NC(=O)CNC(=O)C(N)Cc1c2c([nH]c1)cccc2)C)CC
InChI:   InChI=1/C18H24N4O4/c1-3-26-18(25)11(2)22-16(23)10-21-17(24)14(19)8-12-9-20-15-7-5-4-6-13(12)15/h4-7,9,11,14,20H,3,8,10,19H2,1-2H3,(H,21,24)(H,22,23)/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -2.8089  SlogP: 0.22167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279303  Sterimol/B1: 2.79966  Sterimol/B2: 4.36702  Sterimol/B3: 4.38346
  Sterimol/B4: 6.41239  Sterimol/L: 20.882 
 
 Surface and Volume Properties
  Accessible surface: 668.026  Positive charged surface: 445.903  Negative charged surface: 217.769  Volume: 347.125
  Hydrophobic surface: 415.378  Hydrophilic surface: 252.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00455149
AURORAFEINCHEMIE-ZINC02606280