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PUBCHEM-ZINC03606226

 MMsINC code: MMs03020307
Type: Neutral
Formula: C26H32N2O
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(C(N)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H32N2O/c1-20(27)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-28(2)3/h4-17,20,25-26H,18-19,27H2,1-3H3/t20-,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -4.73314  SlogP: 4.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908264  Sterimol/B1: 2.61637  Sterimol/B2: 3.06024  Sterimol/B3: 5.09217
  Sterimol/B4: 9.44444  Sterimol/L: 19.2318 
 
 Surface and Volume Properties
  Accessible surface: 697.987  Positive charged surface: 510.075  Negative charged surface: 187.912  Volume: 416
  Hydrophobic surface: 625.716  Hydrophilic surface: 72.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020308
PUBCHEM-ZINC03606226