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PUBCHEM-ZINC06252813

 MMsINC code: MMs03640110
Type: Neutral
Formula: C18H24N4O4
SMILES:   O1CCN(CC1)CCNC(=O)C(NC(=O)c1[nH]c2c(c1)cccc2)CO
InChI:   InChI=1/C18H24N4O4/c23-12-16(17(24)19-5-6-22-7-9-26-10-8-22)21-18(25)15-11-13-3-1-2-4-14(13)20-15/h1-4,11,16,20,23H,5-10,12H2,(H,19,24)(H,21,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -2.13323  SlogP: -0.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327134  Sterimol/B1: 2.88581  Sterimol/B2: 3.50089  Sterimol/B3: 4.94611
  Sterimol/B4: 5.49067  Sterimol/L: 21.2404 
 
 Surface and Volume Properties
  Accessible surface: 657.899  Positive charged surface: 463.755  Negative charged surface: 188.579  Volume: 342
  Hydrophobic surface: 496.272  Hydrophilic surface: 161.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03640111
PUBCHEM-ZINC06252813