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PUBCHEM-ZINC01999979

MMsINC code: MMs02842313

Type: Ionized
Formula: C21H29N2O2+
SMILES:   O(CC)C(=O)N(CC([NH+](CCc1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C21H28N2O2/c1-4-25-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -3.91509  SlogP: 2.79537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10956  Sterimol/B1: 2.75226  Sterimol/B2: 4.03987  Sterimol/B3: 5.26504
  Sterimol/B4: 7.85182  Sterimol/L: 18.6418 
 
 Surface and Volume Properties
  Accessible surface: 659.194  Positive charged surface: 441.229  Negative charged surface: 217.966  Volume: 371.875
  Hydrophobic surface: 567.665  Hydrophilic surface: 91.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs02842312
PUBCHEM-ZINC01999979