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PUBCHEM-ZINC04678774

 MMsINC code: MMs03154044
Type: Ionized
Formula: C22H30N3+
SMILES:   [NH2+](Cc1cn[nH]c1-c1cc(C)c(cc1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H29N3/c1-14-3-4-19(5-15(14)2)21-20(13-24-25-21)12-23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,13,16-18,23H,6-12H2,1-2H3,(H,24,25)/p+1/t16-,17+,18-,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -5.70653  SlogP: 3.99214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167255  Sterimol/B1: 2.11277  Sterimol/B2: 3.27387  Sterimol/B3: 4.85305
  Sterimol/B4: 9.75353  Sterimol/L: 13.6352 
 
 Surface and Volume Properties
  Accessible surface: 591.323  Positive charged surface: 452.878  Negative charged surface: 138.444  Volume: 357.125
  Hydrophobic surface: 517.457  Hydrophilic surface: 73.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03154043
PUBCHEM-ZINC04678774