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CHEMBRIDGE-ZINC02884706

MMsINC code: MMs00735289

Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C1N(C(C)=C(NC(=O)Nc2ccc(cc2)C(C)C)N1C)c1ccccc1
InChI:   InChI=1/C21H24N4O2/c1-14(2)16-10-12-17(13-11-16)22-20(26)23-19-15(3)25(21(27)24(19)4)18-8-6-5-7-9-18/h5-14H,1-4H3,(H2,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -5.4073  SlogP: 4.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067269  Sterimol/B1: 2.22875  Sterimol/B2: 3.06639  Sterimol/B3: 6.14742
  Sterimol/B4: 6.73229  Sterimol/L: 19.7 
 
 Surface and Volume Properties
  Accessible surface: 658.294  Positive charged surface: 428.06  Negative charged surface: 230.235  Volume: 361.75
  Hydrophobic surface: 530.885  Hydrophilic surface: 127.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.