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PUBCHEM-ZINC01662786

 MMsINC code: MMs02818317
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1c2c(-n3c(ccc3CNc3ncccc3)C1c1cc(OC)ccc1OC)cccc2
InChI:   InChI=1/C25H23N3O3/c1-29-18-11-13-22(30-2)19(15-18)25-21-12-10-17(16-27-24-9-5-6-14-26-24)28(21)20-7-3-4-8-23(20)31-25/h3-15,25H,16H2,1-2H3,(H,26,27)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -4.51073  SlogP: 5.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105291  Sterimol/B1: 2.19541  Sterimol/B2: 5.00584  Sterimol/B3: 6.40498
  Sterimol/B4: 6.71654  Sterimol/L: 19.1853 
 
 Surface and Volume Properties
  Accessible surface: 687.995  Positive charged surface: 465.779  Negative charged surface: 222.216  Volume: 399.5
  Hydrophobic surface: 624.596  Hydrophilic surface: 63.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.