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PUBCHEM-ZINC05792523

 MMsINC code: MMs03387954
Type: Neutral
Formula: C24H32N5O+
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCN(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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -4.19467  SlogP: 3.37319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260842  Sterimol/B1: 2.05524  Sterimol/B2: 3.02017  Sterimol/B3: 3.88425
  Sterimol/B4: 8.85215  Sterimol/L: 23.346 
 
 Surface and Volume Properties
  Accessible surface: 742.316  Positive charged surface: 556.043  Negative charged surface: 186.273  Volume: 417.25
  Hydrophobic surface: 603.586  Hydrophilic surface: 138.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03387955
PUBCHEM-ZINC05792523