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CHEMDIV-ZINC06912855

MMsINC code: MMs01059987

Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C(C)C)c1ccc(cc1)CNC(=O)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C23H28N2O2/c1-6-25-17(5)16(4)21-13-19(9-12-22(21)25)23(26)24-14-18-7-10-20(11-8-18)27-15(2)3/h7-13,15H,6,14H2,1-5H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.98869  SlogP: 5.52804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285285  Sterimol/B1: 2.52658  Sterimol/B2: 2.91479  Sterimol/B3: 4.62299
  Sterimol/B4: 8.36207  Sterimol/L: 20.3096 
 
 Surface and Volume Properties
  Accessible surface: 695.018  Positive charged surface: 442.276  Negative charged surface: 247.471  Volume: 381.875
  Hydrophobic surface: 573.052  Hydrophilic surface: 121.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.