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PUBCHEM-ZINC06420326

 MMsINC code: MMs03722128
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1c2c(OC1)cccc2C[NH+]1CCC(CC1)c1nccn1Cc1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O3/c1-28-21-7-5-18(6-8-21)15-27-14-11-25-24(27)19-9-12-26(13-10-19)16-20-3-2-4-22-23(20)30-17-29-22/h2-8,11,14,19H,9-10,12-13,15-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -3.59168  SlogP: 3.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868573  Sterimol/B1: 2.11948  Sterimol/B2: 3.58118  Sterimol/B3: 4.66782
  Sterimol/B4: 10.5738  Sterimol/L: 17.3217 
 
 Surface and Volume Properties
  Accessible surface: 686.35  Positive charged surface: 523.57  Negative charged surface: 162.78  Volume: 403.25
  Hydrophobic surface: 591.653  Hydrophilic surface: 94.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs03722127
PUBCHEM-ZINC06420326