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PUBCHEM-ZINC03688758

 MMsINC code: MMs03042742
Type: Neutral
Formula: C28H32N2O
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN)c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-28(2,3)20-16-17-25-24(19-20)22(13-9-10-18-29)27(30-25)23-14-7-8-15-26(23)31-21-11-5-4-6-12-21/h4-8,11-12,14-17,19,30H,9-10,13,18,29H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.659 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: 0.228572  Sterimol/B1: 3.45324  Sterimol/B2: 5.14748  Sterimol/B3: 6.06717
  Sterimol/B4: 10.0981  Sterimol/L: 16.581 
 
 Surface and Volume Properties
  Accessible surface: 741.266  Positive charged surface: 491.059  Negative charged surface: 245.361  Volume: 436.875
  Hydrophobic surface: 602.47  Hydrophilic surface: 138.796
 
 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


MMs03042743
PUBCHEM-ZINC03688758