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CHEMSTAR-ZINC04120355

 MMsINC code: MMs01106610
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-2-5-24(29)28-16-14-27(15-17-28)23-12-10-22(11-13-23)26-25(30)21-9-8-19-6-3-4-7-20(19)18-21/h3-4,6-13,18H,2,5,14-17H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.09993  SlogP: 4.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266024  Sterimol/B1: 2.08499  Sterimol/B2: 3.26608  Sterimol/B3: 5.25207
  Sterimol/B4: 5.30427  Sterimol/L: 24.2182 
 
 Surface and Volume Properties
  Accessible surface: 713.216  Positive charged surface: 459.835  Negative charged surface: 242.542  Volume: 402.5
  Hydrophobic surface: 611.229  Hydrophilic surface: 101.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.