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AURORAFEINCHEMIE-ZINC04083643

 MMsINC code: MMs00467527
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)CC)C
InChI:   InChI=1/C24H25N3O2/c1-4-15-9-11-16(12-10-15)18-13-27-20(28)14-26(3)23(29)24(27,2)22-21(18)17-7-5-6-8-19(17)25-22/h5-12,18,25H,4,13-14H2,1-3H3/t18-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.22594  SlogP: 3.70307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103842  Sterimol/B1: 3.89943  Sterimol/B2: 4.30433  Sterimol/B3: 4.80324
  Sterimol/B4: 7.17571  Sterimol/L: 17.1295 
 
 Surface and Volume Properties
  Accessible surface: 628.992  Positive charged surface: 417.378  Negative charged surface: 208.829  Volume: 378.125
  Hydrophobic surface: 519.584  Hydrophilic surface: 109.408
 
 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.