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IBS-ZINC04729693

 MMsINC code: MMs01890082
Type: Ionized
Formula: C24H42N2O2+2
SMILES:   OC(CC[NH+]1CCCCCC1)c1ccc(cc1)C(O)CC[NH+]1CCCCCC1
InChI:   InChI=1/C24H40N2O2/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26/h9-12,23-24,27-28H,1-8,13-20H2/p+2/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.612 g/mol  logS: -2.9893  SlogP: 1.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485693  Sterimol/B1: 2.45813  Sterimol/B2: 4.01091  Sterimol/B3: 4.79505
  Sterimol/B4: 6.66561  Sterimol/L: 22.484 
 
 Surface and Volume Properties
  Accessible surface: 746.464  Positive charged surface: 613.441  Negative charged surface: 133.023  Volume: 433.375
  Hydrophobic surface: 637.482  Hydrophilic surface: 108.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01890081
IBS-ZINC04729693