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CHEMDIV-ZINC05173497

 MMsINC code: MMs00993845
Type: Ionized
Formula: C23H39N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C23H38N2O2/c1-18(2)22-10-9-19(3)15-23(22)27-17-21(26)16-24-11-13-25(14-12-24)20-7-5-4-6-8-20/h4-8,18-19,21-23,26H,9-17H2,1-3H3/p+1/t19-,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.577 g/mol  logS: -4.4933  SlogP: 2.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662652  Sterimol/B1: 2.11581  Sterimol/B2: 2.59542  Sterimol/B3: 5.16233
  Sterimol/B4: 8.2042  Sterimol/L: 19.539 
 
 Surface and Volume Properties
  Accessible surface: 695.093  Positive charged surface: 535.167  Negative charged surface: 159.926  Volume: 414.5
  Hydrophobic surface: 599.201  Hydrophilic surface: 95.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00993844
CHEMDIV-ZINC05173497