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IBS-ZINC04029605

 MMsINC code: MMs01876019
Type: Neutral
Formula: C24H34NO2+
SMILES:   O1C2C(CCC1(C#CC[N+]1(CCCCC1)C)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C24H34NO2/c1-23(2)20-13-15-24(3,14-10-18-25(4)16-8-5-9-17-25)27-22(20)19-11-6-7-12-21(19)26-23/h6-7,11-12,20,22H,5,8-9,13,15-18H2,1-4H3/q+1/t20-,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.76054  SlogP: 4.81341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965006  Sterimol/B1: 2.50636  Sterimol/B2: 3.99188  Sterimol/B3: 4.11349
  Sterimol/B4: 7.81962  Sterimol/L: 17.1854 
 
 Surface and Volume Properties
  Accessible surface: 627.117  Positive charged surface: 467.704  Negative charged surface: 159.413  Volume: 386.125
  Hydrophobic surface: 528.986  Hydrophilic surface: 98.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.