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NIH-ZINC04197519

 MMsINC code: MMs02533614
Type: Ionized
Formula: C24H32N3O6+
SMILES:   O(C)c1cccc(OC)c1C(=O)N1CC[NH+](CC1)CCNC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C24H31N3O6/c1-30-17-7-5-8-18(31-2)21(17)23(28)25-11-12-26-13-15-27(16-14-26)24(29)22-19(32-3)9-6-10-20(22)33-4/h5-10H,11-16H2,1-4H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -3.58935  SlogP: 0.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716989  Sterimol/B1: 2.21532  Sterimol/B2: 4.27622  Sterimol/B3: 4.80296
  Sterimol/B4: 8.29932  Sterimol/L: 20.5505 
 
 Surface and Volume Properties
  Accessible surface: 783.728  Positive charged surface: 640.611  Negative charged surface: 143.118  Volume: 445.5
  Hydrophobic surface: 689.306  Hydrophilic surface: 94.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02533613
NIH-ZINC04197519