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PUBCHEM-ZINC03688764

 MMsINC code: MMs03042746
Type: Neutral
Formula: C28H32N2O
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN)c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-28(2,3)21-15-16-26-25(19-21)24(14-7-8-17-29)27(30-26)20-10-9-13-23(18-20)31-22-11-5-4-6-12-22/h4-6,9-13,15-16,18-19,30H,7-8,14,17,29H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -8.00218  SlogP: 7.20607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733787  Sterimol/B1: 2.29049  Sterimol/B2: 3.44763  Sterimol/B3: 4.93706
  Sterimol/B4: 11.4125  Sterimol/L: 18.5424 
 
 Surface and Volume Properties
  Accessible surface: 767.012  Positive charged surface: 503.21  Negative charged surface: 258.405  Volume: 438.5
  Hydrophobic surface: 628.503  Hydrophilic surface: 138.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03042747
PUBCHEM-ZINC03688764