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ENAMINE-ZINC03416957

MMsINC code: MMs01429507

Type: Ionized
Formula: C24H32NO4+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCC1)CC(O)COc1ccccc1C(C)C
InChI:   InChI=1/C24H31NO4/c1-17(2)20-6-3-4-8-22(20)29-16-19(26)15-25-11-5-7-21(25)18-9-10-23-24(14-18)28-13-12-27-23/h3-4,6,8-10,14,17,19,21,26H,5,7,11-13,15-16H2,1-2H3/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.523 g/mol  logS: -4.86701  SlogP: 2.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971294  Sterimol/B1: 4.00031  Sterimol/B2: 4.98078  Sterimol/B3: 5.07521
  Sterimol/B4: 6.74132  Sterimol/L: 18.2191 
 
 Surface and Volume Properties
  Accessible surface: 720.583  Positive charged surface: 537.492  Negative charged surface: 183.092  Volume: 409.25
  Hydrophobic surface: 626.009  Hydrophilic surface: 94.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01429506
ENAMINE-ZINC03416957