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AURORAFEINCHEMIE-ZINC04027199

 MMsINC code: MMs00462070
Type: Ionized
Formula: C24H33N2O4+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC(C)C)=CC=3)C([NH2+]C)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-14(2)13-26-19-10-8-16-17(12-20(19)27)18(25-3)9-7-15-11-21(28-4)23(29-5)24(30-6)22(15)16/h8,10-12,14,18,25H,7,9,13H2,1-6H3,(H,26,27)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -4.21784  SlogP: 2.24237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10491  Sterimol/B1: 4.3337  Sterimol/B2: 4.59682  Sterimol/B3: 6.53795
  Sterimol/B4: 6.75723  Sterimol/L: 18.9682 
 
 Surface and Volume Properties
  Accessible surface: 720.455  Positive charged surface: 586.394  Negative charged surface: 134.061  Volume: 424.625
  Hydrophobic surface: 572.486  Hydrophilic surface: 147.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00462069
AURORAFEINCHEMIE-ZINC04027199