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PUBCHEM-ZINC05141623

 MMsINC code: MMs03213265
Type: Ionized
Formula: C21H29N2+
SMILES:   [NH+]1(CC(CC2C1Cc1c3c2cccc3n(c1)C1CCCC1)C)C
InChI:   InChI=1/C21H28N2/c1-14-10-18-17-8-5-9-19-21(17)15(11-20(18)22(2)12-14)13-23(19)16-6-3-4-7-16/h5,8-9,13-14,16,18,20H,3-4,6-7,10-12H2,1-2H3/p+1/t14-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.477 g/mol  logS: -3.24582  SlogP: 3.41467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102619  Sterimol/B1: 2.73033  Sterimol/B2: 5.06498  Sterimol/B3: 5.22641
  Sterimol/B4: 5.7482  Sterimol/L: 15.5417 
 
 Surface and Volume Properties
  Accessible surface: 558.97  Positive charged surface: 441.878  Negative charged surface: 114.659  Volume: 334.5
  Hydrophobic surface: 506.523  Hydrophilic surface: 52.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03213264
PUBCHEM-ZINC05141623