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ENAMINE-ZINC02634118

 MMsINC code: MMs01264333
Type: Neutral
Formula: C26H31N2O3+
SMILES:   O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)C[NH+]1CCN(CC1)c1ccc(cc1)C(=O
)C
InChI:   InChI=1/C26H30N2O3/c1-17(2)23-15-24-21(14-26(30)31-25(24)13-18(23)3)16-27-9-11-28(12-10-27)22-7-5-20(6-8-22)19(4)29/h5-8,13-15,17H,9-12,16H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -6.81523  SlogP: 3.02852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097433  Sterimol/B1: 2.15575  Sterimol/B2: 4.61193  Sterimol/B3: 6.18251
  Sterimol/B4: 8.09804  Sterimol/L: 19.7417 
 
 Surface and Volume Properties
  Accessible surface: 717.659  Positive charged surface: 470.665  Negative charged surface: 246.994  Volume: 429.5
  Hydrophobic surface: 548.571  Hydrophilic surface: 169.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01264334
ENAMINE-ZINC02634118