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PUBCHEM-ZINC06912743

MMsINC code: MMs03902086

Type: Ionized
Formula: C20H26N3O4-
SMILES:   O=C(NC(CC(C)C)C(=O)NCCC(=O)[O-])c1n(c2c(cc(cc2)C)c1)C
InChI:   InChI=1/C20H27N3O4/c1-12(2)9-15(19(26)21-8-7-18(24)25)22-20(27)17-11-14-10-13(3)5-6-16(14)23(17)4/h5-6,10-12,15H,7-9H2,1-4H3,(H,21,26)(H,22,27)(H,24,25)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.21196  SlogP: 1.24662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785755  Sterimol/B1: 3.37923  Sterimol/B2: 4.8359  Sterimol/B3: 5.41869
  Sterimol/B4: 6.3879  Sterimol/L: 19.6615 
 
 Surface and Volume Properties
  Accessible surface: 666.207  Positive charged surface: 405.087  Negative charged surface: 255.896  Volume: 367
  Hydrophobic surface: 461.171  Hydrophilic surface: 205.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03902085
PUBCHEM-ZINC06912743