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PUBCHEM-ZINC03815585

 MMsINC code: MMs03077181
Type: Neutral
Formula: C23H24N4O2
SMILES:   OC(=O)C(CCCNc1ccncc1)c1cc(ccc1)-c1cc(ccc1)C(N)=N
InChI:   InChI=1/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.90577  SlogP: 4.09317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066733  Sterimol/B1: 2.40818  Sterimol/B2: 3.61784  Sterimol/B3: 5.64276
  Sterimol/B4: 6.81945  Sterimol/L: 22.1421 
 
 Surface and Volume Properties
  Accessible surface: 689.457  Positive charged surface: 438.797  Negative charged surface: 239.589  Volume: 382.375
  Hydrophobic surface: 464.879  Hydrophilic surface: 224.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.