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PUBCHEM-ZINC03688749

 MMsINC code: MMs03042736
Type: Neutral
Formula: C27H32N2O
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)C(C)(C)C)c1CCCCN)cccc2
InChI:   InChI=1/C27H32N2O/c1-27(2,3)19-13-15-24-23(17-19)21(11-7-8-16-28)25(29-24)22-14-12-18-9-5-6-10-20(18)26(22)30-4/h5-6,9-10,12-15,17,29H,7-8,11,16,28H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -8.14773  SlogP: 6.57557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963677  Sterimol/B1: 3.29881  Sterimol/B2: 3.30496  Sterimol/B3: 4.57473
  Sterimol/B4: 9.82776  Sterimol/L: 18.4437 
 
 Surface and Volume Properties
  Accessible surface: 723.953  Positive charged surface: 494.619  Negative charged surface: 214.803  Volume: 425.875
  Hydrophobic surface: 576.621  Hydrophilic surface: 147.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042737
PUBCHEM-ZINC03688749