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PUBCHEM-ZINC05497069

 MMsINC code: MMs03286689
Type: Neutral
Formula: C29H37NO2
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)C1C2(CCC(C2(C)C)C1CN1CCCC1)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/t23-,24-,26-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.62 g/mol  logS: -6.59845  SlogP: 5.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211922  Sterimol/B1: 3.18241  Sterimol/B2: 4.38751  Sterimol/B3: 6.146
  Sterimol/B4: 7.96456  Sterimol/L: 13.3864 
 
 Surface and Volume Properties
  Accessible surface: 704.963  Positive charged surface: 483.836  Negative charged surface: 221.127  Volume: 455.5
  Hydrophobic surface: 655.669  Hydrophilic surface: 49.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03286690
PUBCHEM-ZINC05497069