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CHEMDIV-ZINC06819615

 MMsINC code: MMs01043142
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2cc(ccc2C)C)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O2/c1-5-25(20-11-16(3)6-8-17(20)4)22(27)13-26-23-18(12-24-26)14-28-21-9-7-15(2)10-19(21)23/h6-12H,5,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.60885  SlogP: 4.95366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160386  Sterimol/B1: 2.4937  Sterimol/B2: 4.07583  Sterimol/B3: 6.19086
  Sterimol/B4: 7.9557  Sterimol/L: 15.7485 
 
 Surface and Volume Properties
  Accessible surface: 612.924  Positive charged surface: 403.553  Negative charged surface: 209.371  Volume: 376.25
  Hydrophobic surface: 531.085  Hydrophilic surface: 81.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.