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PUBCHEM-ZINC03604908

 MMsINC code: MMs03020153
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)C[NH+]1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C23H30N2O2/c1-2-27-21-13-11-20(12-14-21)22(17-19-9-5-3-6-10-19)24-23(26)18-25-15-7-4-8-16-25/h3,5-6,9-14,22H,2,4,7-8,15-18H2,1H3,(H,24,26)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -4.36562  SlogP: 2.64957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651826  Sterimol/B1: 3.6237  Sterimol/B2: 4.02726  Sterimol/B3: 4.13212
  Sterimol/B4: 7.01682  Sterimol/L: 19.3406 
 
 Surface and Volume Properties
  Accessible surface: 672.866  Positive charged surface: 491.216  Negative charged surface: 181.65  Volume: 393.875
  Hydrophobic surface: 596.578  Hydrophilic surface: 76.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03020152
PUBCHEM-ZINC03604908