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IFLAB-ZINC04033906

MMsINC code: MMs02008970

Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CCCC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-2-3-16-29-20-14-10-18(11-15-20)24(28)25-19-12-8-17(9-13-19)23-26-21-6-4-5-7-22(21)27-23/h4-15H,2-3,16H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -7.55481  SlogP: 5.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800893  Sterimol/B1: 2.48569  Sterimol/B2: 3.21378  Sterimol/B3: 3.31864
  Sterimol/B4: 5.51442  Sterimol/L: 25.2195 
 
 Surface and Volume Properties
  Accessible surface: 713.1  Positive charged surface: 436.026  Negative charged surface: 277.074  Volume: 382.125
  Hydrophobic surface: 612.464  Hydrophilic surface: 100.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.