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IBS-ZINC02152469

 MMsINC code: MMs01796161
Type: Neutral
Formula: C24H31NO3
SMILES:   O(C)c1cc(ccc1O)C1N(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/t20-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.68035  SlogP: 4.93942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129804  Sterimol/B1: 3.87987  Sterimol/B2: 3.88042  Sterimol/B3: 6.25343
  Sterimol/B4: 6.52648  Sterimol/L: 15.4934 
 
 Surface and Volume Properties
  Accessible surface: 629.406  Positive charged surface: 450.619  Negative charged surface: 178.787  Volume: 387.25
  Hydrophobic surface: 533.018  Hydrophilic surface: 96.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01796162
IBS-ZINC02152469