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PUBCHEM-ZINC06419101

 MMsINC code: MMs03720392
Type: Neutral
Formula: C27H29NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(cc(c1)C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H29NO2/c1-19-16-20(2)18-24(17-19)26(28-15-7-6-10-25(28)27(29)30)23-13-11-22(12-14-23)21-8-4-3-5-9-21/h3-5,8-9,11-14,16-18,25-26H,6-7,10,15H2,1-2H3,(H,29,30)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -7.14844  SlogP: 6.09444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168451  Sterimol/B1: 1.97667  Sterimol/B2: 4.01806  Sterimol/B3: 7.06801
  Sterimol/B4: 8.94658  Sterimol/L: 16.2173 
 
 Surface and Volume Properties
  Accessible surface: 670.256  Positive charged surface: 416.284  Negative charged surface: 244.516  Volume: 411.375
  Hydrophobic surface: 612.049  Hydrophilic surface: 58.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.