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CHEMDIV-ZINC05125740

 MMsINC code: MMs00990170
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CCC)c1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-3-13-29-19-8-6-7-18(14-19)24(28)27-22-15-17(12-11-16(22)2)23-25-20-9-4-5-10-21(20)26-23/h4-12,14-15H,3,13H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -7.20006  SlogP: 5.57942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108776  Sterimol/B1: 2.84151  Sterimol/B2: 3.14111  Sterimol/B3: 4.47519
  Sterimol/B4: 9.40769  Sterimol/L: 19.9999 
 
 Surface and Volume Properties
  Accessible surface: 706.364  Positive charged surface: 428.113  Negative charged surface: 278.251  Volume: 382.875
  Hydrophobic surface: 609.825  Hydrophilic surface: 96.539
 
 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.