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AURORAFEINCHEMIE-ZINC04084128

 MMsINC code: MMs00467683
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)CC)CCO
InChI:   InChI=1/C25H27N3O3/c1-3-16-8-10-17(11-9-16)19-14-28-21(30)15-27(12-13-29)24(31)25(28,2)23-22(19)18-6-4-5-7-20(18)26-23/h4-11,19,26,29H,3,12-15H2,1-2H3/t19-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.0234  SlogP: 3.06557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902236  Sterimol/B1: 3.50643  Sterimol/B2: 4.4877  Sterimol/B3: 4.7119
  Sterimol/B4: 7.22376  Sterimol/L: 18.4634 
 
 Surface and Volume Properties
  Accessible surface: 658.1  Positive charged surface: 449.428  Negative charged surface: 206.179  Volume: 404
  Hydrophobic surface: 512.764  Hydrophilic surface: 145.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.