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PUBCHEM-ZINC02469354

 MMsINC code: MMs02888571
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H25N3O2/c1-26-22(19-15-25-20-12-6-5-9-16(19)20)21(24(29)27-13-7-2-8-14-27)17-10-3-4-11-18(17)23(26)28/h3-6,9-12,15,21-22,25H,2,7-8,13-14H2,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.36198  SlogP: 4.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350874  Sterimol/B1: 1.969  Sterimol/B2: 4.73025  Sterimol/B3: 6.84349
  Sterimol/B4: 8.75643  Sterimol/L: 13.3992 
 
 Surface and Volume Properties
  Accessible surface: 586.37  Positive charged surface: 396.637  Negative charged surface: 186.917  Volume: 375.375
  Hydrophobic surface: 512.861  Hydrophilic surface: 73.509
 
 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.