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ASINEX-ZINC04755645

 MMsINC code: MMs00369450
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1CC[NH+](CC1)CCCN1C(\C(=C(/O)\c2ccc(cc2)C)\C(=O)C1=O)c1cccc
c1
InChI:   InChI=1/C25H28N2O4/c1-18-8-10-20(11-9-18)23(28)21-22(19-6-3-2-4-7-19)27(25(30)24(21)29)13-5-12-26-14-16-31-17-15-26/h2-4,6-11,22,28H,5,12-17H2,1H3/p+1/b23-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.70327  SlogP: 1.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176669  Sterimol/B1: 2.37043  Sterimol/B2: 5.40451  Sterimol/B3: 5.50776
  Sterimol/B4: 9.32081  Sterimol/L: 17.1309 
 
 Surface and Volume Properties
  Accessible surface: 700.337  Positive charged surface: 483.957  Negative charged surface: 216.38  Volume: 420.75
  Hydrophobic surface: 553.124  Hydrophilic surface: 147.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00369443
ASINEX-ZINC04755645