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CHEMDIV-ZINC06805876

 MMsINC code: MMs01033138
Type: Neutral
Formula: C20H26N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)Cn1ncc2c1-c1cc(ccc1OC2)C
InChI:   InChI=1/C20H26N4O3/c1-15-3-4-18-17(11-15)20-16(14-27-18)12-22-24(20)13-19(25)21-5-2-6-23-7-9-26-10-8-23/h3-4,11-12H,2,5-10,13-14H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=96.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.32052  SlogP: 2.12222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454261  Sterimol/B1: 2.39991  Sterimol/B2: 2.80029  Sterimol/B3: 4.12486
  Sterimol/B4: 9.05998  Sterimol/L: 18.3214 
 
 Surface and Volume Properties
  Accessible surface: 656.452  Positive charged surface: 514.467  Negative charged surface: 141.985  Volume: 361
  Hydrophobic surface: 555.285  Hydrophilic surface: 101.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01033139
CHEMDIV-ZINC06805876