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PUBCHEM-ZINC06923384

 MMsINC code: MMs03903718
Type: Ionized
Formula: C25H26N3O+
SMILES:   On1c2c(cccc2)c(C([NH+]2CCCCC2)c2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C25H25N3O/c29-28-22-15-6-5-13-20(22)23(24(28)19-11-3-1-4-12-19)25(21-14-7-8-16-26-21)27-17-9-2-10-18-27/h1,3-8,11-16,25,29H,2,9-10,17-18H2/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -4.94831  SlogP: 4.1943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.598997  Sterimol/B1: 2.80072  Sterimol/B2: 3.04064  Sterimol/B3: 7.78526
  Sterimol/B4: 8.46568  Sterimol/L: 13.7098 
 
 Surface and Volume Properties
  Accessible surface: 620.728  Positive charged surface: 412.949  Negative charged surface: 206.108  Volume: 396.875
  Hydrophobic surface: 568.979  Hydrophilic surface: 51.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03903717
PUBCHEM-ZINC06923384