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OTAVA-ZINC03832881

 MMsINC code: MMs02582044
Type: Neutral
Formula: C30H25N3O
SMILES:   OC(Cn1cnc(c1-c1ccccc1)-c1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C30H25N3O/c34-24(20-33-27-17-9-7-15-25(27)26-16-8-10-18-28(26)33)19-32-21-31-29(22-11-3-1-4-12-22)30(32)23-13-5-2-6-14-23/h1-18,21,24,34H,19-20H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.55 g/mol  logS: -8.29586  SlogP: 6.9189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131567  Sterimol/B1: 2.77838  Sterimol/B2: 5.11894  Sterimol/B3: 6.22875
  Sterimol/B4: 6.28108  Sterimol/L: 17.7351 
 
 Surface and Volume Properties
  Accessible surface: 702.053  Positive charged surface: 415.135  Negative charged surface: 274.307  Volume: 447.625
  Hydrophobic surface: 665.705  Hydrophilic surface: 36.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.