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PUBCHEM-ZINC06912785

 MMsINC code: MMs03902139
Type: Neutral
Formula: C20H27N3O4
SMILES:   OC(=O)CCNC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)CC(C)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)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.95151  SlogP: 2.58132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575809  Sterimol/B1: 2.7361  Sterimol/B2: 3.59996  Sterimol/B3: 5.01962
  Sterimol/B4: 8.66003  Sterimol/L: 19.8475 
 
 Surface and Volume Properties
  Accessible surface: 676.619  Positive charged surface: 442.873  Negative charged surface: 228.733  Volume: 368.25
  Hydrophobic surface: 476.499  Hydrophilic surface: 200.12
 
 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


MMs03902140
PUBCHEM-ZINC06912785