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IBS-ZINC02290610

 MMsINC code: MMs01824917
Type: Neutral
Formula: C25H28N6O2
SMILES:   O1CCN(CC1)CCn1c2nc3c(nc2c(C(=O)NCCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C25H28N6O2/c26-23-21(25(32)27-11-10-18-6-2-1-3-7-18)22-24(29-20-9-5-4-8-19(20)28-22)31(23)13-12-30-14-16-33-17-15-30/h1-9H,10-17,26H2,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.539 g/mol  logS: -4.74342  SlogP: 2.73777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431348  Sterimol/B1: 3.41283  Sterimol/B2: 4.38786  Sterimol/B3: 4.46172
  Sterimol/B4: 9.99474  Sterimol/L: 20.8339 
 
 Surface and Volume Properties
  Accessible surface: 778.382  Positive charged surface: 535.359  Negative charged surface: 243.023  Volume: 433.375
  Hydrophobic surface: 637.221  Hydrophilic surface: 141.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01824918
IBS-ZINC02290610