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CHEMDIV-ZINC03044980

 MMsINC code: MMs00907456
Type: Ionized
Formula: C26H32N3O2+
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C26H31N3O2/c1-3-31-21-13-11-20(12-14-21)25-18-23(22-9-4-5-10-24(22)28-25)26(30)27-15-17-29-16-7-6-8-19(29)2/h4-5,9-14,18-19H,3,6-8,15-17H2,1-2H3,(H,27,30)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -5.84718  SlogP: 3.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516688  Sterimol/B1: 2.45478  Sterimol/B2: 3.80457  Sterimol/B3: 4.69448
  Sterimol/B4: 12.5437  Sterimol/L: 20.8101 
 
 Surface and Volume Properties
  Accessible surface: 774.49  Positive charged surface: 538.726  Negative charged surface: 225.169  Volume: 436.75
  Hydrophobic surface: 664.055  Hydrophilic surface: 110.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00907455
CHEMDIV-ZINC03044980