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CHEMDIV-ZINC06819585

 MMsINC code: MMs01043121
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2ccc(OCC)cc2)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O3/c1-4-25(18-7-9-19(10-8-18)28-5-2)22(27)14-26-23-17(13-24-26)15-29-21-11-6-16(3)12-20(21)23/h6-13H,4-5,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.35205  SlogP: 4.73552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162914  Sterimol/B1: 2.55576  Sterimol/B2: 4.88767  Sterimol/B3: 6.94128
  Sterimol/B4: 7.4984  Sterimol/L: 17.6264 
 
 Surface and Volume Properties
  Accessible surface: 649.223  Positive charged surface: 436.615  Negative charged surface: 212.608  Volume: 384.125
  Hydrophobic surface: 537.958  Hydrophilic surface: 111.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.