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ASINEX-ZINC04815929

 MMsINC code: MMs00373057
Type: Ionized
Formula: C26H33N2O3+
SMILES:   O=C1/C(=C(\O)/c2c(cc(cc2C)C)C)/C(N(CC[NH+](CC)CC)C1=O)c1cccc
c1
InChI:   InChI=1/C26H32N2O3/c1-6-27(7-2)13-14-28-23(20-11-9-8-10-12-20)22(25(30)26(28)31)24(29)21-18(4)15-17(3)16-19(21)5/h8-12,15-16,23,29H,6-7,13-14H2,1-5H3/p+1/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.81228  SlogP: 3.05376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087783  Sterimol/B1: 4.11268  Sterimol/B2: 4.30613  Sterimol/B3: 6.25904
  Sterimol/B4: 6.95166  Sterimol/L: 18.6616 
 
 Surface and Volume Properties
  Accessible surface: 728.531  Positive charged surface: 480.165  Negative charged surface: 248.366  Volume: 443.25
  Hydrophobic surface: 586.356  Hydrophilic surface: 142.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00373051
ASINEX-ZINC04815929