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AURORAFEINCHEMIE-ZINC04064574

 MMsINC code: MMs00465309
Type: Ionized
Formula: C24H35N3O4+2
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC[NH+](C)C)=CC=3)C([NH2+]C)CCc2
cc1OC
InChI:   InChI=1/C24H33N3O4/c1-25-18-9-7-15-13-21(29-4)23(30-5)24(31-6)22(15)16-8-10-19(20(28)14-17(16)18)26-11-12-27(2)3/h8,10,13-14,18,25H,7,9,11-12H2,1-6H3,(H,26,28)/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -3.36059  SlogP: -0.26913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103977  Sterimol/B1: 2.51957  Sterimol/B2: 2.82761  Sterimol/B3: 6.51835
  Sterimol/B4: 10.5821  Sterimol/L: 19.6278 
 
 Surface and Volume Properties
  Accessible surface: 749.229  Positive charged surface: 660.485  Negative charged surface: 88.7436  Volume: 439.625
  Hydrophobic surface: 576.393  Hydrophilic surface: 172.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00465308
AURORAFEINCHEMIE-ZINC04064574