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CHEMDIV-ZINC04909566

MMsINC code: MMs00964025

Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCC2)ccc1OC
InChI:   InChI=1/C23H25N3O3/c1-28-20-12-11-16(13-21(20)29-2)24-22-14-18(17-9-5-6-10-19(17)26-22)23(27)25-15-7-3-4-8-15/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.10781  SlogP: 4.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539899  Sterimol/B1: 2.49956  Sterimol/B2: 5.18876  Sterimol/B3: 6.45835
  Sterimol/B4: 6.58303  Sterimol/L: 18.815 
 
 Surface and Volume Properties
  Accessible surface: 691.164  Positive charged surface: 499.052  Negative charged surface: 186.442  Volume: 381.875
  Hydrophobic surface: 613.11  Hydrophilic surface: 78.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.