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PUBCHEM-ZINC01010445

 MMsINC code: MMs02756262
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1cc2c(nc(nc2NCc2ccccc2)C2CCC2)cc1OC
InChI:   InChI=1/C21H23N3O2/c1-25-18-11-16-17(12-19(18)26-2)23-20(15-9-6-10-15)24-21(16)22-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.91981  SlogP: 4.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638904  Sterimol/B1: 2.52736  Sterimol/B2: 3.55262  Sterimol/B3: 3.71498
  Sterimol/B4: 10.9871  Sterimol/L: 15.8562 
 
 Surface and Volume Properties
  Accessible surface: 656.253  Positive charged surface: 356.423  Negative charged surface: 128.355  Volume: 348.875
  Hydrophobic surface: 603.234  Hydrophilic surface: 53.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.