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PUBCHEM-ZINC03817899

 MMsINC code: MMs03077201
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C(CCCCCCC(=O)NO)c1ccc(N2CCN(CC2)c2ccccc2)cc1
InChI:   InChI=1/C24H31N3O3/c28-23(10-6-1-2-7-11-24(29)25-30)20-12-14-22(15-13-20)27-18-16-26(17-19-27)21-8-4-3-5-9-21/h3-5,8-9,12-15,30H,1-2,6-7,10-11,16-19H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.76756  SlogP: 4.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138637  Sterimol/B1: 2.97057  Sterimol/B2: 3.18038  Sterimol/B3: 3.37327
  Sterimol/B4: 6.05497  Sterimol/L: 27.3314 
 
 Surface and Volume Properties
  Accessible surface: 753.983  Positive charged surface: 513.361  Negative charged surface: 240.621  Volume: 412
  Hydrophobic surface: 568.08  Hydrophilic surface: 185.903
 
 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.