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PUBCHEM-ZINC05879606

 MMsINC code: MMs03426147
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1)CCCOC
InChI:   InChI=1/C24H25N3O3/c1-30-13-7-12-26-15-21(28)27-20(24(26)29)14-18-17-10-5-6-11-19(17)25-22(18)23(27)16-8-3-2-4-9-16/h2-6,8-11,20,23,25H,7,12-15H2,1H3/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.37944  SlogP: 2.98477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897025  Sterimol/B1: 3.18773  Sterimol/B2: 5.42115  Sterimol/B3: 5.90565
  Sterimol/B4: 7.81894  Sterimol/L: 17.3501 
 
 Surface and Volume Properties
  Accessible surface: 673.695  Positive charged surface: 473.083  Negative charged surface: 195.014  Volume: 388
  Hydrophobic surface: 596.935  Hydrophilic surface: 76.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.