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IBS-ZINC04819541

MMsINC code: MMs01898632

Type: Neutral
Formula: C22H30N4
SMILES:   N(=C\c1ccc(N(C)C)cc1)/C(C(\N=C\c1ccc(N(C)C)cc1)C)C
InChI:   InChI=1/C22H30N4/c1-17(23-15-19-7-11-21(12-8-19)25(3)4)18(2)24-16-20-9-13-22(14-10-20)26(5)6/h7-18H,1-6H3/b23-15+,24-16+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.51 g/mol  logS: -3.89022  SlogP: 4.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292139  Sterimol/B1: 2.38541  Sterimol/B2: 2.43273  Sterimol/B3: 5.41515
  Sterimol/B4: 5.46055  Sterimol/L: 22.673 
 
 Surface and Volume Properties
  Accessible surface: 707.936  Positive charged surface: 548.339  Negative charged surface: 159.597  Volume: 386.125
  Hydrophobic surface: 641.331  Hydrophilic surface: 66.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.