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PUBCHEM-ZINC05497069

 MMsINC code: MMs03286690
Type: Ionized
Formula: C29H38NO2+
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)C1C2(CCC(C2(C)C)C1C[NH+]1CCCC1)C
InChI:   InChI=1/C29H37NO2/c1-28(2)24-16-17-29(28,3)26(23(24)20-30-18-10-11-19-30)32-27(31)25(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23-26H,10-11,16-20H2,1-3H3/p+1/t23-,24-,26-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.628 g/mol  logS: -6.57406  SlogP: 4.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175271  Sterimol/B1: 2.11771  Sterimol/B2: 4.33627  Sterimol/B3: 6.11224
  Sterimol/B4: 8.84459  Sterimol/L: 14.8137 
 
 Surface and Volume Properties
  Accessible surface: 730.432  Positive charged surface: 508.048  Negative charged surface: 222.384  Volume: 465
  Hydrophobic surface: 662.098  Hydrophilic surface: 68.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03286689
PUBCHEM-ZINC05497069