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PUBCHEM-ZINC00572932

 MMsINC code: MMs02707303
Type: Neutral
Formula: C21H24N4O
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Nc1cccc(C)c1C
InChI:   InChI=1/C21H24N4O/c1-14-7-5-11-18(15(14)2)23-21-24-19-10-4-3-9-17(19)20(25-21)22-13-16-8-6-12-26-16/h3-5,7,9-11,16H,6,8,12-13H2,1-2H3,(H2,22,23,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.79361  SlogP: 4.58114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334271  Sterimol/B1: 2.65962  Sterimol/B2: 2.82097  Sterimol/B3: 3.68149
  Sterimol/B4: 9.51443  Sterimol/L: 17.6265 
 
 Surface and Volume Properties
  Accessible surface: 637.54  Positive charged surface: 432.29  Negative charged surface: 199.858  Volume: 350.75
  Hydrophobic surface: 572.522  Hydrophilic surface: 65.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.