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PUBCHEM-ZINC06205111

 MMsINC code: MMs03612789
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(C(C(=O)N(CC)CC)C)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H27N3O2/c1-5-26(6-2)23(28)16(4)27-22(17-11-7-8-12-18(17)24(27)29)21-15(3)25-20-14-10-9-13-19(20)21/h7-14,16,22,25H,5-6H2,1-4H3/t16-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.96682  SlogP: 4.37392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288451  Sterimol/B1: 4.60409  Sterimol/B2: 4.94686  Sterimol/B3: 5.8921
  Sterimol/B4: 7.09866  Sterimol/L: 14.1802 
 
 Surface and Volume Properties
  Accessible surface: 636.591  Positive charged surface: 392.501  Negative charged surface: 242.962  Volume: 392.5
  Hydrophobic surface: 516.598  Hydrophilic surface: 119.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.