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PUBCHEM-ZINC00640739

 MMsINC code: MMs02718172
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)NCC(C)C)cc1)NCC(C)C
InChI:   InChI=1/C23H32N4O2/c1-16(2)14-24-22(28)26-20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)27-23(29)25-15-17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H2,24,26,28)(H2,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -5.04938  SlogP: 4.83237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359301  Sterimol/B1: 2.60278  Sterimol/B2: 3.05123  Sterimol/B3: 5.25546
  Sterimol/B4: 6.60217  Sterimol/L: 25.0781 
 
 Surface and Volume Properties
  Accessible surface: 762.948  Positive charged surface: 529.823  Negative charged surface: 233.125  Volume: 412.75
  Hydrophobic surface: 563.556  Hydrophilic surface: 199.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.