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CHEMBLOCK-ZINC04708727

 MMsINC code: MMs00571615
Type: Neutral
Formula: C22H25N5O
SMILES:   O=C(NCCN(CC)CC)Cn1c2c(c3nc4c(nc13)cccc4)cccc2
InChI:   InChI=1/C22H25N5O/c1-3-26(4-2)14-13-23-20(28)15-27-19-12-8-5-9-16(19)21-22(27)25-18-11-7-6-10-17(18)24-21/h5-12H,3-4,13-15H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.476 g/mol  logS: -5.11797  SlogP: 3.4621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557953  Sterimol/B1: 2.2814  Sterimol/B2: 4.69951  Sterimol/B3: 5.60118
  Sterimol/B4: 9.02738  Sterimol/L: 17.4957 
 
 Surface and Volume Properties
  Accessible surface: 693.208  Positive charged surface: 460.193  Negative charged surface: 228.056  Volume: 375.75
  Hydrophobic surface: 566.118  Hydrophilic surface: 127.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00571616
CHEMBLOCK-ZINC04708727