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CHEMBLOCK-ZINC00064456

 MMsINC code: MMs00493118
Type: Tautomer
Formula: C21H29N3O
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H29N3O/c1-5-23(6-2)19-13-10-18(11-14-19)22-16-17-9-12-20(15-21(17)25)24(7-3)8-4/h9-16,25H,5-8H2,1-4H3/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -4.11133  SlogP: 4.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148769  Sterimol/B1: 2.39317  Sterimol/B2: 4.65026  Sterimol/B3: 6.57538
  Sterimol/B4: 6.96357  Sterimol/L: 15.1778 
 
 Surface and Volume Properties
  Accessible surface: 604.723  Positive charged surface: 432.711  Negative charged surface: 172.011  Volume: 363
  Hydrophobic surface: 415.362  Hydrophilic surface: 189.361
 
 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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Parent related molecule:


MMs00493117
CHEMBLOCK-ZINC00064456