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CHEMDIV-ZINC06738018

 MMsINC code: MMs01006301
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCC(CC1)C
InChI:   InChI=1/C23H25N3O3/c1-14-7-10-26(11-8-14)18-13-17(24-9-12-28-2)19-20-21(18)25-29-23(20)16-6-4-3-5-15(16)22(19)27/h3-6,13-14,24H,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.83628  SlogP: 4.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504301  Sterimol/B1: 3.54291  Sterimol/B2: 3.6723  Sterimol/B3: 5.52108
  Sterimol/B4: 8.99782  Sterimol/L: 17.441 
 
 Surface and Volume Properties
  Accessible surface: 664.354  Positive charged surface: 482.693  Negative charged surface: 176.372  Volume: 377
  Hydrophobic surface: 556.055  Hydrophilic surface: 108.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.