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PUBCHEM-ZINC03687856

 MMsINC code: MMs03042323
Type: Ionized
Formula: C23H31N2O+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O/c1-4-16(2)17-11-12-22-21(15-17)20(10-5-6-13-24)23(25-22)18-8-7-9-19(14-18)26-3/h7-9,11-12,14-16,25H,4-6,10,13,24H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -6.24546  SlogP: 4.92157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925084  Sterimol/B1: 2.8209  Sterimol/B2: 5.27785  Sterimol/B3: 5.71744
  Sterimol/B4: 7.09898  Sterimol/L: 17.8525 
 
 Surface and Volume Properties
  Accessible surface: 700.393  Positive charged surface: 533.981  Negative charged surface: 161.206  Volume: 383.875
  Hydrophobic surface: 549.268  Hydrophilic surface: 151.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03042322
PUBCHEM-ZINC03687856