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VITASM-ZINC02734766

MMsINC code: MMs03951303

Type: Ionized
Formula: C23H40N3+3
SMILES:   [NH+]1(CCC([NH+]2CC[NH+](CC2)Cc2ccccc2)CC1)C1CC(CCC1)C
InChI:   InChI=1/C23H37N3/c1-20-6-5-9-23(18-20)25-12-10-22(11-13-25)26-16-14-24(15-17-26)19-21-7-3-2-4-8-21/h2-4,7-8,20,22-23H,5-6,9-19H2,1H3/p+3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.594 g/mol  logS: -3.66652  SlogP: -0.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705498  Sterimol/B1: 2.50714  Sterimol/B2: 4.59564  Sterimol/B3: 4.87168
  Sterimol/B4: 5.61146  Sterimol/L: 19.5487 
 
 Surface and Volume Properties
  Accessible surface: 679.35  Positive charged surface: 550.554  Negative charged surface: 128.796  Volume: 404.5
  Hydrophobic surface: 609.583  Hydrophilic surface: 69.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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MMs03951302
VITASM-ZINC02734766