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PUBCHEM-ZINC05883152

 MMsINC code: MMs03427286
Type: Neutral
Formula: C20H30N4O2
SMILES:   O(CC(CCCC)CC)c1ccc(cc1OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C20H30N4O2/c1-4-6-7-14(5-2)13-26-17-9-8-15(11-18(17)25-3)10-16-12-23-20(22)24-19(16)21/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H4,21,22,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -5.33782  SlogP: 3.83557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618612  Sterimol/B1: 3.22257  Sterimol/B2: 3.7527  Sterimol/B3: 5.02919
  Sterimol/B4: 7.28103  Sterimol/L: 19.2107 
 
 Surface and Volume Properties
  Accessible surface: 669.591  Positive charged surface: 530.345  Negative charged surface: 139.246  Volume: 369.5
  Hydrophobic surface: 467.338  Hydrophilic surface: 202.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.