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ACDBLOCKS-ZINC02533996

 MMsINC code: MMs00000585
Type: Ionized
Formula: C21H30N2O3+2
SMILES:   O(C)c1c(OC)cc(cc1OC)C([NH+]1CCC[NH2+]CC1)c1ccccc1
InChI:   InChI=1/C21H28N2O3/c1-24-18-14-17(15-19(25-2)21(18)26-3)20(16-8-5-4-6-9-16)23-12-7-10-22-11-13-23/h4-6,8-9,14-15,20,22H,7,10-13H2,1-3H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.24414  SlogP: 0.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301358  Sterimol/B1: 2.17921  Sterimol/B2: 5.43694  Sterimol/B3: 6.8548
  Sterimol/B4: 8.63554  Sterimol/L: 14.216 
 
 Surface and Volume Properties
  Accessible surface: 646.489  Positive charged surface: 542.595  Negative charged surface: 103.894  Volume: 374.5
  Hydrophobic surface: 568.544  Hydrophilic surface: 77.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00000584
ACDBLOCKS-ZINC02533996