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CHEMBLOCK-ZINC04575685

 MMsINC code: MMs00557960
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C(N\C(=C\c1cccnc1)\C(=O)NCCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H26N4O2/c27-21(19-9-3-1-4-10-19)25-20(16-18-8-7-11-23-17-18)22(28)24-12-15-26-13-5-2-6-14-26/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,24,28)(H,25,27)/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -3.43675  SlogP: 2.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341318  Sterimol/B1: 2.63415  Sterimol/B2: 3.15022  Sterimol/B3: 3.59751
  Sterimol/B4: 9.86339  Sterimol/L: 18.7043 
 
 Surface and Volume Properties
  Accessible surface: 683.542  Positive charged surface: 478.975  Negative charged surface: 204.567  Volume: 378.5
  Hydrophobic surface: 598.34  Hydrophilic surface: 85.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00557961
CHEMBLOCK-ZINC04575685