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PUBCHEM-ZINC06761354

 MMsINC code: MMs03854666
Type: Ionized
Formula: C25H33N2O4+
SMILES:   O1C(CC(OC1c1ccc(cc1)CNC(=O)C)C[NH+](CC=C)C)c1ccc(cc1)CO
InChI:   InChI=1/C25H32N2O4/c1-4-13-27(3)16-23-14-24(21-9-7-20(17-28)8-10-21)31-25(30-23)22-11-5-19(6-12-22)15-26-18(2)29/h4-12,23-25,28H,1,13-17H2,2-3H3,(H,26,29)/p+1/t23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.549 g/mol  logS: -3.9372  SlogP: 2.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903978  Sterimol/B1: 2.95045  Sterimol/B2: 3.41726  Sterimol/B3: 5.26515
  Sterimol/B4: 10.9669  Sterimol/L: 19.3502 
 
 Surface and Volume Properties
  Accessible surface: 786.767  Positive charged surface: 541.958  Negative charged surface: 244.809  Volume: 437.125
  Hydrophobic surface: 594.982  Hydrophilic surface: 191.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03854665
PUBCHEM-ZINC06761354