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PUBCHEM-ZINC06075828

 MMsINC code: MMs03528624
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C(NCCCc1ccccc1)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)C
InChI:   InChI=1/C22H21N3O/c1-15-21-18(17-11-5-6-12-19(17)25-21)14-20(24-15)22(26)23-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,24H,7,10,13H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -5.18612  SlogP: 3.33117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231612  Sterimol/B1: 1.969  Sterimol/B2: 3.61699  Sterimol/B3: 3.618
  Sterimol/B4: 7.44581  Sterimol/L: 21.0679 
 
 Surface and Volume Properties
  Accessible surface: 647.66  Positive charged surface: 387.333  Negative charged surface: 254.767  Volume: 349.125
  Hydrophobic surface: 574.573  Hydrophilic surface: 73.087
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.