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PUBCHEM-ZINC06692836

 MMsINC code: MMs03840499
Type: Neutral
Formula: C19H23N5O4
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H23N5O4/c1-13(26)14-2-4-15(5-3-14)23-6-8-24(9-7-23)19(28)17(11-25)22-18(27)16-10-20-12-21-16/h2-5,10,12,17,25H,6-9,11H2,1H3,(H,20,21)(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -2.33505  SlogP: 0.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791033  Sterimol/B1: 2.7861  Sterimol/B2: 4.11255  Sterimol/B3: 4.20929
  Sterimol/B4: 7.0657  Sterimol/L: 19.4612 
 
 Surface and Volume Properties
  Accessible surface: 654.164  Positive charged surface: 462.669  Negative charged surface: 191.494  Volume: 357.375
  Hydrophobic surface: 446.421  Hydrophilic surface: 207.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.