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PUBCHEM-ZINC04781266

 MMsINC code: MMs03170671
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(N(C(CC)C)CCC(=O)N1CCC(CC1)Cc1ccccc1)c1nccnc1
InChI:   InChI=1/C24H32N4O2/c1-3-19(2)28(24(30)22-18-25-12-13-26-22)16-11-23(29)27-14-9-21(10-15-27)17-20-7-5-4-6-8-20/h4-8,12-13,18-19,21H,3,9-11,14-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -2.63788  SlogP: 3.58867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136376  Sterimol/B1: 2.78243  Sterimol/B2: 3.64123  Sterimol/B3: 6.32182
  Sterimol/B4: 8.27009  Sterimol/L: 17.8292 
 
 Surface and Volume Properties
  Accessible surface: 698.579  Positive charged surface: 508.953  Negative charged surface: 189.626  Volume: 417.375
  Hydrophobic surface: 596.28  Hydrophilic surface: 102.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.