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CHEMDIV-ZINC02929475

 MMsINC code: MMs00893415
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(C)c1cc(n(CC(=O)NC2CCCc3c2cccc3)c1C)-c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-17-22(18(2)28)15-24(20-10-4-3-5-11-20)27(17)16-25(29)26-23-14-8-12-19-9-6-7-13-21(19)23/h3-7,9-11,13,15,23H,8,12,14,16H2,1-2H3,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.58428  SlogP: 5.22179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599989  Sterimol/B1: 2.06116  Sterimol/B2: 2.81668  Sterimol/B3: 4.79862
  Sterimol/B4: 10.1019  Sterimol/L: 16.7247 
 
 Surface and Volume Properties
  Accessible surface: 640.521  Positive charged surface: 383.71  Negative charged surface: 256.811  Volume: 389.75
  Hydrophobic surface: 571.196  Hydrophilic surface: 69.325
 
 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.