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PUBCHEM-ZINC06183178

 MMsINC code: MMs03585308
Type: Ionized
Formula: C22H38N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H37N3O2/c1-17(2)20-8-7-18(3)14-21(20)27-16-19(26)15-24-10-12-25(13-11-24)22-6-4-5-9-23-22/h4-6,9,17-21,26H,7-8,10-16H2,1-3H3/p+1/t18-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.565 g/mol  logS: -3.54642  SlogP: 1.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572487  Sterimol/B1: 2.17271  Sterimol/B2: 2.77773  Sterimol/B3: 4.60572
  Sterimol/B4: 8.22603  Sterimol/L: 19.4023 
 
 Surface and Volume Properties
  Accessible surface: 693.448  Positive charged surface: 558.99  Negative charged surface: 134.459  Volume: 409.125
  Hydrophobic surface: 584.371  Hydrophilic surface: 109.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03585307
PUBCHEM-ZINC06183178