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CHEMDIV-ZINC06866206

MMsINC code: MMs01048402

Type: Neutral
Formula: C22H26N4O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)N1CCN(CC1)c1ccc(cc1C)C
InChI:   InChI=1/C22H26N4O2/c1-15-4-6-20(17(3)12-15)25-8-10-26(11-9-25)22(27)23-14-19-18-13-16(2)5-7-21(18)28-24-19/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.8 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: 0.0799365  Sterimol/B1: 2.75254  Sterimol/B2: 3.48725  Sterimol/B3: 5.80041
  Sterimol/B4: 5.81476  Sterimol/L: 19.5669 
 
 Surface and Volume Properties
  Accessible surface: 682.4  Positive charged surface: 440.978  Negative charged surface: 236.657  Volume: 378.375
  Hydrophobic surface: 601.187  Hydrophilic surface: 81.213
 
 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.