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PUBCHEM-ZINC05422223

 MMsINC code: MMs03264676
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(N)CCCCCc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C25H25N3O/c26-24(29)13-3-1-2-8-18-14-16-19(17-15-18)27-25-20-9-4-6-11-22(20)28-23-12-7-5-10-21(23)25/h4-7,9-12,14-17H,1-3,8,13H2,(H2,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -7.18159  SlogP: 5.71977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572482  Sterimol/B1: 2.94662  Sterimol/B2: 3.84599  Sterimol/B3: 4.57732
  Sterimol/B4: 9.34482  Sterimol/L: 19.8285 
 
 Surface and Volume Properties
  Accessible surface: 701.156  Positive charged surface: 446.251  Negative charged surface: 249.18  Volume: 392
  Hydrophobic surface: 551.415  Hydrophilic surface: 149.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.