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PUBCHEM-ZINC04111661

 MMsINC code: MMs03092121
Type: Neutral
Formula: C20H28N4O2
SMILES:   O=C1N=C2C(C=C1C(=O)NCCCN(C)C1CCCCC1)=C(NC=C2)C
InChI:   InChI=1/C20H28N4O2/c1-14-16-13-17(20(26)23-18(16)9-11-21-14)19(25)22-10-6-12-24(2)15-7-4-3-5-8-15/h9,11,13,15,21H,3-8,10,12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=64.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -3.58826  SlogP: 2.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181905  Sterimol/B1: 1.969  Sterimol/B2: 3.33913  Sterimol/B3: 3.43584
  Sterimol/B4: 6.86657  Sterimol/L: 21.035 
 
 Surface and Volume Properties
  Accessible surface: 642.42  Positive charged surface: 458.797  Negative charged surface: 183.623  Volume: 358.25
  Hydrophobic surface: 515.098  Hydrophilic surface: 127.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03092122
PUBCHEM-ZINC04111661