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CHEMDIV-ZINC05056133

 MMsINC code: MMs00984535
Type: Ionized
Formula: C23H34N3O3+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCCCOC)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C23H33N3O3/c1-4-18-8-10-19(11-9-18)23-25-21(17(2)29-23)16-26-13-5-7-20(15-26)22(27)24-12-6-14-28-3/h8-11,20H,4-7,12-16H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.01342  SlogP: 2.42639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285821  Sterimol/B1: 2.27426  Sterimol/B2: 2.48116  Sterimol/B3: 4.85906
  Sterimol/B4: 8.61709  Sterimol/L: 24.932 
 
 Surface and Volume Properties
  Accessible surface: 784.322  Positive charged surface: 599.729  Negative charged surface: 184.593  Volume: 421
  Hydrophobic surface: 674.563  Hydrophilic surface: 109.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00984534
CHEMDIV-ZINC05056133