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IBS-ZINC02095455

 MMsINC code: MMs01783440
Type: Neutral
Formula: C21H20N4O2
SMILES:   O1CC(=Cc2c1cccc2)\C=N\NC(=O)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N4O2/c22-18(10-16-12-23-19-7-3-2-6-17(16)19)21(26)25-24-11-14-9-15-5-1-4-8-20(15)27-13-14/h1-9,11-12,18,23H,10,13,22H2,(H,25,26)/b24-11+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.29551  SlogP: 2.61567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143301  Sterimol/B1: 2.53473  Sterimol/B2: 2.7124  Sterimol/B3: 3.51692
  Sterimol/B4: 6.48755  Sterimol/L: 21.3099 
 
 Surface and Volume Properties
  Accessible surface: 651.311  Positive charged surface: 405.067  Negative charged surface: 242.599  Volume: 348.375
  Hydrophobic surface: 466.599  Hydrophilic surface: 184.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01783441
IBS-ZINC02095455