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ENAMINE-ZINC03175475

 MMsINC code: MMs01295634
Type: Neutral
Formula: C25H15N3O2
SMILES:   OC(=O)c1cc(nc2c1cc1c3c([nH]c1c2)cccc3)-c1nc2c(cc1)cccc2
InChI:   InChI=1/C25H15N3O2/c29-25(30)18-12-24(21-10-9-14-5-1-3-7-19(14)26-21)28-23-13-22-16(11-17(18)23)15-6-2-4-8-20(15)27-22/h1-13,27H,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.414 g/mol  logS: -7.03192  SlogP: 5.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59716e-07  Sterimol/B1: 2.09907  Sterimol/B2: 2.10044  Sterimol/B3: 4.19712
  Sterimol/B4: 6.87561  Sterimol/L: 20.524 
 
 Surface and Volume Properties
  Accessible surface: 641.147  Positive charged surface: 325.374  Negative charged surface: 293.846  Volume: 364.25
  Hydrophobic surface: 495.284  Hydrophilic surface: 145.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01295635
ENAMINE-ZINC03175475