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PUBCHEM-ZINC06912711

 MMsINC code: MMs03902049
Type: Neutral
Formula: C19H25N3O4
SMILES:   OC(=O)CCNC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C(C)C
InChI:   InChI=1/C19H25N3O4/c1-11(2)17(19(26)20-8-7-16(23)24)21-18(25)15-10-13-9-12(3)5-6-14(13)22(15)4/h5-6,9-11,17H,7-8H2,1-4H3,(H,20,26)(H,21,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.12284  SlogP: 2.19122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659815  Sterimol/B1: 2.19355  Sterimol/B2: 4.22241  Sterimol/B3: 4.25189
  Sterimol/B4: 7.80512  Sterimol/L: 19.9401 
 
 Surface and Volume Properties
  Accessible surface: 643.612  Positive charged surface: 415.904  Negative charged surface: 222.301  Volume: 350.875
  Hydrophobic surface: 450.151  Hydrophilic surface: 193.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03902050
PUBCHEM-ZINC06912711