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ASINEX-ZINC04703392

MMsINC code: MMs00362014

Type: Ionized
Formula: C23H34N2O4+2
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+]1CC[NH+](CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C23H32N2O4/c1-5-29-20-8-6-18(7-9-20)16-24-10-12-25(13-11-24)17-19-14-21(26-2)23(28-4)22(15-19)27-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=155.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.55091  SlogP: 1.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817793  Sterimol/B1: 3.4526  Sterimol/B2: 4.09135  Sterimol/B3: 4.76717
  Sterimol/B4: 8.29247  Sterimol/L: 20.3213 
 
 Surface and Volume Properties
  Accessible surface: 753.194  Positive charged surface: 633.471  Negative charged surface: 119.722  Volume: 421.5
  Hydrophobic surface: 661.184  Hydrophilic surface: 92.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00362013
ASINEX-ZINC04703392