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PUBCHEM-ZINC04670372

 MMsINC code: MMs03150930
Type: Neutral
Formula: C20H26N4O3
SMILES:   O=C(N1CCCC1)CCC(=O)NNC(=O)Cc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C20H26N4O3/c1-13-5-6-17-16(11-13)15(14(2)21-17)12-19(26)23-22-18(25)7-8-20(27)24-9-3-4-10-24/h5-6,11,21H,3-4,7-10,12H2,1-2H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.33698  SlogP: 1.87721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335917  Sterimol/B1: 1.98877  Sterimol/B2: 3.15017  Sterimol/B3: 4.14453
  Sterimol/B4: 9.49688  Sterimol/L: 20.7862 
 
 Surface and Volume Properties
  Accessible surface: 695.344  Positive charged surface: 479.808  Negative charged surface: 211.597  Volume: 361.125
  Hydrophobic surface: 535.054  Hydrophilic surface: 160.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.