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CHEMDIV-ZINC06866095

 MMsINC code: MMs01048355
Type: Neutral
Formula: C22H26N4O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)N1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C22H26N4O2/c1-15-5-7-21-18(12-15)19(24-28-21)14-23-22(27)26-10-8-25(9-11-26)20-13-16(2)4-6-17(20)3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=115.229 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: 0.0865539  Sterimol/B1: 2.50294  Sterimol/B2: 3.40497  Sterimol/B3: 4.52545
  Sterimol/B4: 8.13188  Sterimol/L: 16.873 
 
 Surface and Volume Properties
  Accessible surface: 678.763  Positive charged surface: 438.826  Negative charged surface: 235.44  Volume: 376.875
  Hydrophobic surface: 598.479  Hydrophilic surface: 80.284
 
 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.