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ENAMINE-ZINC03294161

 MMsINC code: MMs01354936
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(=O)Nc1ccc(N2CCCCC2)cc1
InChI:   InChI=1/C22H24N4O2/c27-21(13-12-20-24-19-7-3-2-6-18(19)22(28)25-20)23-16-8-10-17(11-9-16)26-14-4-1-5-15-26/h2-3,6-11H,1,4-5,12-15H2,(H,23,27)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.63328  SlogP: 3.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163478  Sterimol/B1: 2.94555  Sterimol/B2: 3.45773  Sterimol/B3: 3.56749
  Sterimol/B4: 5.57149  Sterimol/L: 22.3678 
 
 Surface and Volume Properties
  Accessible surface: 663.487  Positive charged surface: 451.367  Negative charged surface: 212.12  Volume: 366.875
  Hydrophobic surface: 530.435  Hydrophilic surface: 133.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.