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PUBCHEM-ZINC03030224

 MMsINC code: MMs02982942
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(c2n(C1)ccc2)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C24H31N3O2/c1-18-11-13-19(14-12-18)16-27-22(28)17-26-15-7-10-21(26)23(27)24(29)25-20-8-5-3-2-4-6-9-20/h7,10-15,20,23H,2-6,8-9,16-17H2,1H3,(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.97998  SlogP: 4.73742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108173  Sterimol/B1: 2.44442  Sterimol/B2: 2.52898  Sterimol/B3: 5.04879
  Sterimol/B4: 10.911  Sterimol/L: 16.1449 
 
 Surface and Volume Properties
  Accessible surface: 662.012  Positive charged surface: 429.193  Negative charged surface: 232.819  Volume: 397.5
  Hydrophobic surface: 582.866  Hydrophilic surface: 79.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.