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PUBCHEM-ZINC01358168

 MMsINC code: MMs02799176
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(Nc1c(cc(cc1C)C)C)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C20H26N4O/c1-13-10-14(2)18(15(3)11-13)23-19(25)17-6-5-9-24(12-17)20-21-8-7-16(4)22-20/h7-8,10-11,17H,5-6,9,12H2,1-4H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -4.23043  SlogP: 3.56538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293369  Sterimol/B1: 2.41857  Sterimol/B2: 3.69816  Sterimol/B3: 4.05902
  Sterimol/B4: 6.33146  Sterimol/L: 18.2037 
 
 Surface and Volume Properties
  Accessible surface: 626.054  Positive charged surface: 448.145  Negative charged surface: 177.909  Volume: 347.125
  Hydrophobic surface: 577.814  Hydrophilic surface: 48.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.