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PUBCHEM-ZINC05625040

 MMsINC code: MMs03327608
Type: Neutral
Formula: C20H28N4O3
SMILES:   O1CCN(CC1)CCc1nc(NC(CC(C)C)C(O)=O)c2c(n1)cccc2
InChI:   InChI=1/C20H28N4O3/c1-14(2)13-17(20(25)26)22-19-15-5-3-4-6-16(15)21-18(23-19)7-8-24-9-11-27-12-10-24/h3-6,14,17H,7-13H2,1-2H3,(H,25,26)(H,21,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -3.85362  SlogP: 2.41567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131774  Sterimol/B1: 2.57702  Sterimol/B2: 2.65482  Sterimol/B3: 6.91558
  Sterimol/B4: 10.1207  Sterimol/L: 15.9581 
 
 Surface and Volume Properties
  Accessible surface: 666.173  Positive charged surface: 476.2  Negative charged surface: 185.042  Volume: 368.25
  Hydrophobic surface: 496.022  Hydrophilic surface: 170.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.