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PUBCHEM-ZINC05023241

 MMsINC code: MMs03190348
Type: Ionized
Formula: C23H34N3O+
SMILES:   OC1C(C)C([NH2+]C(C1C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H33N3O/c1-15-21(17-7-11-19(12-8-17)25(3)4)24-22(16(2)23(15)27)18-9-13-20(14-10-18)26(5)6/h7-16,21-24,27H,1-6H3/p+1/t15-,16-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -3.47709  SlogP: 3.0021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111262  Sterimol/B1: 2.68802  Sterimol/B2: 4.00646  Sterimol/B3: 4.04653
  Sterimol/B4: 8.51469  Sterimol/L: 17.6969 
 
 Surface and Volume Properties
  Accessible surface: 671.767  Positive charged surface: 547.381  Negative charged surface: 124.386  Volume: 401.875
  Hydrophobic surface: 595.239  Hydrophilic surface: 76.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03190347
PUBCHEM-ZINC05023241