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PUBCHEM-ZINC05424065

 MMsINC code: MMs03265650
Type: Neutral
Formula: C26H34N2O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC(CC(C)C)C)ccc2NC(CC(C)C)C
InChI:   InChI=1/C26H34N2O2/c1-15(2)13-17(5)27-21-11-12-22(28-18(6)14-16(3)4)24-23(21)25(29)19-9-7-8-10-20(19)26(24)30/h7-12,15-18,27-28H,13-14H2,1-6H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -7.25118  SlogP: 6.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154275  Sterimol/B1: 2.5738  Sterimol/B2: 3.85418  Sterimol/B3: 6.22384
  Sterimol/B4: 9.13103  Sterimol/L: 16.5666 
 
 Surface and Volume Properties
  Accessible surface: 717.306  Positive charged surface: 480.577  Negative charged surface: 236.729  Volume: 425.625
  Hydrophobic surface: 547.503  Hydrophilic surface: 169.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.