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PUBCHEM-ZINC05849380

MMsINC code: MMs03415828

Type: Neutral
Formula: C21H28N2
SMILES:   N(C)(C)c1ccc(cc1)C(N1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C21H28N2/c1-22(2)20-13-11-19(12-14-20)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,4,7-8,15-17H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.76726  SlogP: 4.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118678  Sterimol/B1: 2.48935  Sterimol/B2: 3.59688  Sterimol/B3: 4.42787
  Sterimol/B4: 8.5272  Sterimol/L: 14.3965 
 
 Surface and Volume Properties
  Accessible surface: 579.181  Positive charged surface: 452.691  Negative charged surface: 126.49  Volume: 341.5
  Hydrophobic surface: 579.181  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03415829
PUBCHEM-ZINC05849380