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PUBCHEM-ZINC05423793

 MMsINC code: MMs03265426
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C20H27N5O4/c1-13(2)8-16(18(21)26)24-19(27)17(9-15-10-22-12-23-15)25-20(28)29-11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H2,21,26)(H,22,23)(H,24,27)(H,25,28)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=67.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.20489  SlogP: 1.52977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100045  Sterimol/B1: 3.03116  Sterimol/B2: 3.41754  Sterimol/B3: 6.54519
  Sterimol/B4: 8.33732  Sterimol/L: 18.616 
 
 Surface and Volume Properties
  Accessible surface: 698.208  Positive charged surface: 470.619  Negative charged surface: 227.589  Volume: 386.625
  Hydrophobic surface: 453.329  Hydrophilic surface: 244.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03265427
PUBCHEM-ZINC05423793