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IFLAB-ZINC04163742

 MMsINC code: MMs02023538
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C(C(=O)NCc1cc2c3CCCCc3[nH]c2cc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H23N3O2/c1-14-22(17-7-3-5-9-20(17)26-14)23(28)24(29)25-13-15-10-11-21-18(12-15)16-6-2-4-8-19(16)27-21/h3,5,7,9-12,26-27H,2,4,6,8,13H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.61226  SlogP: 4.60186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262085  Sterimol/B1: 2.34273  Sterimol/B2: 3.54242  Sterimol/B3: 3.55001
  Sterimol/B4: 8.56522  Sterimol/L: 20.4294 
 
 Surface and Volume Properties
  Accessible surface: 683.47  Positive charged surface: 432.189  Negative charged surface: 241.478  Volume: 377.75
  Hydrophobic surface: 554.95  Hydrophilic surface: 128.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.