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CHEMDIV-ZINC03648966

 MMsINC code: MMs00913902
Type: Ionized
Formula: C23H31N2O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH+]1CC(CCC1)C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C23H30N2O3/c1-24(15-18-8-5-4-6-9-18)23(26)20-10-7-13-25(17-20)16-19-11-12-21(27-2)22(14-19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15-17H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.47604  SlogP: 2.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506249  Sterimol/B1: 2.4447  Sterimol/B2: 3.18116  Sterimol/B3: 4.58885
  Sterimol/B4: 7.33363  Sterimol/L: 20.7034 
 
 Surface and Volume Properties
  Accessible surface: 701.291  Positive charged surface: 547.64  Negative charged surface: 153.652  Volume: 402.25
  Hydrophobic surface: 641.478  Hydrophilic surface: 59.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00913901
CHEMDIV-ZINC03648966