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ENAMINE-ZINC03412342

 MMsINC code: MMs01426608
Type: Neutral
Formula: C26H32NO3+
SMILES:   O(CC(O)C[NH2+]Cc1ccc(OC)cc1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C26H31NO3/c1-26(2,21-7-5-4-6-8-21)22-11-15-25(16-12-22)30-19-23(28)18-27-17-20-9-13-24(29-3)14-10-20/h4-16,23,27-28H,17-19H2,1-3H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.546 g/mol  logS: -5.94037  SlogP: 3.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497832  Sterimol/B1: 2.23233  Sterimol/B2: 3.58949  Sterimol/B3: 6.08397
  Sterimol/B4: 6.31986  Sterimol/L: 22.9263 
 
 Surface and Volume Properties
  Accessible surface: 771.195  Positive charged surface: 536.303  Negative charged surface: 234.892  Volume: 431.375
  Hydrophobic surface: 672.387  Hydrophilic surface: 98.808
 
 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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Ions/Tautomers related molecules


MMs01426609
ENAMINE-ZINC03412342