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CHEMBRIDGE-ZINC05028103

 MMsINC code: MMs00829078
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C1N(C(=O)CC1c1c2c(n(c1)CCC)cccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H22N2O2/c1-2-14-26-16-21(19-11-5-6-12-22(19)26)20-15-24(28)27(25(20)29)23-13-7-9-17-8-3-4-10-18(17)23/h3-13,16,20H,2,14-15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.19375  SlogP: 5.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651164  Sterimol/B1: 2.09205  Sterimol/B2: 2.76162  Sterimol/B3: 5.00476
  Sterimol/B4: 9.53001  Sterimol/L: 16.6035 
 
 Surface and Volume Properties
  Accessible surface: 655.711  Positive charged surface: 355.094  Negative charged surface: 286.276  Volume: 377.625
  Hydrophobic surface: 565.165  Hydrophilic surface: 90.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.