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CHEMBRIDGE-ZINC02502828

 MMsINC code: MMs00712018
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CC)c1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C24H23N3O2/c1-3-29-19-12-9-17(10-13-19)22(27-21-6-4-5-15-25-21)20-14-11-18-8-7-16(2)26-23(18)24(20)28/h4-15,22,28H,3H2,1-2H3,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.68783  SlogP: 5.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147296  Sterimol/B1: 4.3485  Sterimol/B2: 4.52883  Sterimol/B3: 5.569
  Sterimol/B4: 9.17689  Sterimol/L: 16.1218 
 
 Surface and Volume Properties
  Accessible surface: 683.643  Positive charged surface: 433.615  Negative charged surface: 245.137  Volume: 380.25
  Hydrophobic surface: 579.269  Hydrophilic surface: 104.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.