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PUBCHEM-ZINC05138141

MMsINC code: MMs03210134

Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1ccccc1N(C)C
InChI:   InChI=1/C23H30N2O2/c1-23(2,3)24-16-20(26)17-27-22-13-9-7-11-19(22)15-14-18-10-6-8-12-21(18)25(4)5/h6-13,20,24,26H,16-17H2,1-5H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -4.55401  SlogP: 2.25401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871267  Sterimol/B1: 2.19509  Sterimol/B2: 6.1825  Sterimol/B3: 6.22569
  Sterimol/B4: 7.9158  Sterimol/L: 16.4769 
 
 Surface and Volume Properties
  Accessible surface: 680.849  Positive charged surface: 476.494  Negative charged surface: 204.355  Volume: 400.625
  Hydrophobic surface: 608.262  Hydrophilic surface: 72.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03210133
PUBCHEM-ZINC05138141