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PUBCHEM-ZINC05792523

 MMsINC code: MMs03387955
Type: Ionized
Formula: C24H33N5O+2
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CC[NH+]1CCN(CC1)c1ccc(cc1)C)CC
InChI:   InChI=1/C24H31N5O/c1-4-24(30)25-19-7-10-22-21(17-19)26-23(27(22)3)11-12-28-13-15-29(16-14-28)20-8-5-18(2)6-9-20/h5-10,17H,4,11-16H2,1-3H3,(H,25,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -4.17028  SlogP: 1.95609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231982  Sterimol/B1: 2.13421  Sterimol/B2: 2.93139  Sterimol/B3: 3.78348
  Sterimol/B4: 9.25455  Sterimol/L: 23.6051 
 
 Surface and Volume Properties
  Accessible surface: 756.662  Positive charged surface: 568.947  Negative charged surface: 187.715  Volume: 428.625
  Hydrophobic surface: 595.906  Hydrophilic surface: 160.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03387954
PUBCHEM-ZINC05792523