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PUBCHEM-ZINC06824263

 MMsINC code: MMs03868721
Type: Ionized
Formula: C25H32NO3+
SMILES:   OC(C(C(O)C[NH+](C(C)c1cc2c(cc1)cccc2)C)C)c1ccc(cc1)CO
InChI:   InChI=1/C25H31NO3/c1-17(25(29)21-10-8-19(16-27)9-11-21)24(28)15-26(3)18(2)22-13-12-20-6-4-5-7-23(20)14-22/h4-14,17-18,24-25,27-29H,15-16H2,1-3H3/p+1/t17-,18-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.535 g/mol  logS: -4.97441  SlogP: 3.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045091  Sterimol/B1: 2.30662  Sterimol/B2: 3.48857  Sterimol/B3: 4.51672
  Sterimol/B4: 5.54527  Sterimol/L: 22.8544 
 
 Surface and Volume Properties
  Accessible surface: 700.796  Positive charged surface: 474.36  Negative charged surface: 216.945  Volume: 415.25
  Hydrophobic surface: 547.643  Hydrophilic surface: 153.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03868720
PUBCHEM-ZINC06824263