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PUBCHEM-ZINC05389729

 MMsINC code: MMs03255540
Type: Neutral
Formula: C25H34N2O
SMILES:   OC(CC(C)C)C1C=C(C)C(NC1(Cc1ncc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C25H34N2O/c1-17(2)13-23(28)22-14-19(4)24(20-9-7-6-8-10-20)27-25(22,5)15-21-12-11-18(3)16-26-21/h6-12,14,16-17,22-24,27-28H,13,15H2,1-5H3/t22-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.56 g/mol  logS: -4.12218  SlogP: 5.10069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191649  Sterimol/B1: 3.46087  Sterimol/B2: 3.83196  Sterimol/B3: 5.07218
  Sterimol/B4: 9.36493  Sterimol/L: 16.1852 
 
 Surface and Volume Properties
  Accessible surface: 675.918  Positive charged surface: 454.42  Negative charged surface: 221.498  Volume: 408
  Hydrophobic surface: 601.974  Hydrophilic surface: 73.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03255541
PUBCHEM-ZINC05389729