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PUBCHEM-ZINC06246901

 MMsINC code: MMs03636588
Type: Ionized
Formula: C23H31N2O3+
SMILES:   O(CC)c1ccc(cc1)C([NH+]1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O3/c1-4-28-20-14-10-18(11-15-20)22(17-8-12-19(13-9-17)24(2)3)25-16-6-5-7-21(25)23(26)27/h8-15,21-22H,4-7,16H2,1-3H3,(H,26,27)/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.05483  SlogP: 2.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118703  Sterimol/B1: 2.92001  Sterimol/B2: 3.53454  Sterimol/B3: 4.48886
  Sterimol/B4: 10.4623  Sterimol/L: 16.7594 
 
 Surface and Volume Properties
  Accessible surface: 672.949  Positive charged surface: 519.57  Negative charged surface: 153.379  Volume: 398.75
  Hydrophobic surface: 580.2  Hydrophilic surface: 92.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03636587
PUBCHEM-ZINC06246901