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PUBCHEM-ZINC06027227

 MMsINC code: MMs03502163
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C([NH+]1CCNCC1)c1cccnc1
InChI:   InChI=1/C24H27N3O2/c1-28-23-16-20(9-10-22(23)29-18-19-6-3-2-4-7-19)24(21-8-5-11-26-17-21)27-14-12-25-13-15-27/h2-11,16-17,24-25H,12-15,18H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -3.52614  SlogP: 2.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120525  Sterimol/B1: 2.17036  Sterimol/B2: 4.58941  Sterimol/B3: 7.24019
  Sterimol/B4: 8.023  Sterimol/L: 18.8847 
 
 Surface and Volume Properties
  Accessible surface: 705.666  Positive charged surface: 530.933  Negative charged surface: 174.733  Volume: 406.375
  Hydrophobic surface: 636.791  Hydrophilic surface: 68.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03502162
PUBCHEM-ZINC06027227