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AURORAFEINCHEMIE-ZINC04047279

 MMsINC code: MMs00464738
Type: Ionized
Formula: C24H32NO3+
SMILES:   O(C)c1cc(ccc1O)C1[NH+](CCC2(O)C1CCCC2)Cc1ccc(cc1)C
InChI:   InChI=1/C24H31NO3/c1-17-6-8-18(9-7-17)16-25-14-13-24(27)12-4-3-5-20(24)23(25)19-10-11-21(26)22(15-19)28-2/h6-11,15,20,23,26-27H,3-5,12-14,16H2,1-2H3/p+1/t20-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.524 g/mol  logS: -4.65596  SlogP: 3.52232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168321  Sterimol/B1: 4.21092  Sterimol/B2: 4.57837  Sterimol/B3: 6.2832
  Sterimol/B4: 6.38379  Sterimol/L: 15.4672 
 
 Surface and Volume Properties
  Accessible surface: 658.261  Positive charged surface: 483.667  Negative charged surface: 174.594  Volume: 397.25
  Hydrophobic surface: 569.136  Hydrophilic surface: 89.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00464737
AURORAFEINCHEMIE-ZINC04047279