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IBS-ZINC05274349

 MMsINC code: MMs01936712
Type: Ionized
Formula: C25H29N2O3+
SMILES:   O1CC[NH+](CC1)CC(O)Cn1cc(c2c1cccc2)\C=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O3/c1-19-6-8-20(9-7-19)25(29)11-10-21-16-27(24-5-3-2-4-23(21)24)18-22(28)17-26-12-14-30-15-13-26/h2-11,16,22,28H,12-15,17-18H2,1H3/p+1/b11-10+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -4.58378  SlogP: 2.38822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402135  Sterimol/B1: 2.60233  Sterimol/B2: 3.6982  Sterimol/B3: 4.13262
  Sterimol/B4: 11.0278  Sterimol/L: 19.3536 
 
 Surface and Volume Properties
  Accessible surface: 733.487  Positive charged surface: 482.275  Negative charged surface: 246.009  Volume: 415.125
  Hydrophobic surface: 630.206  Hydrophilic surface: 103.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01936711
IBS-ZINC05274349