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ENAMINE-ZINC07166656

 MMsINC code: MMs01724016
Type: Neutral
Formula: C22H30NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C22H29NO3/c1-17-13-23(14-18(2)26-17)15-21(24)16-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,21-22,24H,13-16H2,1-2H3/p+1/t17-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -3.88584  SlogP: 1.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101214  Sterimol/B1: 4.07245  Sterimol/B2: 4.59747  Sterimol/B3: 4.66438
  Sterimol/B4: 6.91258  Sterimol/L: 17.4472 
 
 Surface and Volume Properties
  Accessible surface: 671.436  Positive charged surface: 466.658  Negative charged surface: 204.778  Volume: 376
  Hydrophobic surface: 591.908  Hydrophilic surface: 79.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01724017
ENAMINE-ZINC07166656