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CHEMDIV-ZINC06866092

 MMsINC code: MMs01048354
Type: Neutral
Formula: C22H26N4O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)N1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C22H26N4O2/c1-15-7-8-21-18(13-15)19(24-28-21)14-23-22(27)26-11-9-25(10-12-26)20-6-4-5-16(2)17(20)3/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=119.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.89109  SlogP: 4.05126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737018  Sterimol/B1: 2.07786  Sterimol/B2: 2.78886  Sterimol/B3: 5.00079
  Sterimol/B4: 7.95435  Sterimol/L: 17.9639 
 
 Surface and Volume Properties
  Accessible surface: 673.456  Positive charged surface: 435.724  Negative charged surface: 233.085  Volume: 377.375
  Hydrophobic surface: 592.14  Hydrophilic surface: 81.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.