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CHEMBRIDGE-ZINC00995337

 MMsINC code: MMs00650971
Type: Neutral
Formula: C24H26N2O
SMILES:   O=C(N1C(CCCC1C)C)c1cc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C24H26N2O/c1-16-9-4-5-12-19(16)23-15-21(20-13-6-7-14-22(20)25-23)24(27)26-17(2)10-8-11-18(26)3/h4-7,9,12-15,17-18H,8,10-11H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -6.29123  SlogP: 5.61332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162795  Sterimol/B1: 2.40379  Sterimol/B2: 5.11534  Sterimol/B3: 5.71113
  Sterimol/B4: 7.10681  Sterimol/L: 14.3936 
 
 Surface and Volume Properties
  Accessible surface: 611.229  Positive charged surface: 376.573  Negative charged surface: 228.228  Volume: 368.625
  Hydrophobic surface: 548.108  Hydrophilic surface: 63.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.