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PUBCHEM-ZINC05276197

 MMsINC code: MMs03230337
Type: Neutral
Formula: C25H33N2O3+
SMILES:   O(C(=O)C[n+]1cc(ccc1)C(=O)NCc1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C25H32N2O3/c1-18(2)22-12-11-19(3)14-23(22)30-24(28)17-27-13-7-10-21(16-27)25(29)26-15-20-8-5-4-6-9-20/h4-10,13,16,18-19,22-23H,11-12,14-15,17H2,1-3H3/p+1/t19-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -5.53713  SlogP: 4.4409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454531  Sterimol/B1: 2.24561  Sterimol/B2: 3.54852  Sterimol/B3: 4.63941
  Sterimol/B4: 8.83136  Sterimol/L: 20.7395 
 
 Surface and Volume Properties
  Accessible surface: 744.312  Positive charged surface: 510.989  Negative charged surface: 233.323  Volume: 423.625
  Hydrophobic surface: 593.934  Hydrophilic surface: 150.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.