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PHARMEK-ZINC01840291

 MMsINC code: MMs02622943
Type: Neutral
Formula: C26H26N2O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3C)C)ccc1)cc(cc2)C(CC)C
InChI:   InChI=1/C26H26N2O2/c1-5-17(3)19-10-12-24-23(15-19)28-26(30-24)20-7-6-8-21(14-20)27-25(29)22-11-9-16(2)13-18(22)4/h6-15,17H,5H2,1-4H3,(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -9.63796  SlogP: 6.87744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220126  Sterimol/B1: 2.70906  Sterimol/B2: 3.60908  Sterimol/B3: 4.84484
  Sterimol/B4: 8.17501  Sterimol/L: 21.9427 
 
 Surface and Volume Properties
  Accessible surface: 727.204  Positive charged surface: 449.84  Negative charged surface: 277.364  Volume: 404
  Hydrophobic surface: 620.407  Hydrophilic surface: 106.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.