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IBS-ZINC04085165

 MMsINC code: MMs01879461
Type: Neutral
Formula: C25H20N2O2
SMILES:   O(C)c1ccc(cc1)C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1
InChI:   InChI=1/C25H20N2O2/c1-29-16-12-10-15(11-13-16)20-14-27-24(17-6-2-3-7-18(17)25(27)28)23-22(20)19-8-4-5-9-21(19)26-23/h2-13,20,24,26H,14H2,1H3/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -5.63485  SlogP: 4.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340841  Sterimol/B1: 2.21892  Sterimol/B2: 4.22152  Sterimol/B3: 7.05453
  Sterimol/B4: 9.07502  Sterimol/L: 12.7628 
 
 Surface and Volume Properties
  Accessible surface: 612.295  Positive charged surface: 376.216  Negative charged surface: 232.262  Volume: 367.75
  Hydrophobic surface: 552.555  Hydrophilic surface: 59.74
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.