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MAYBRIDGE-ZINC04307607

 MMsINC code: MMs02165108
Type: Neutral
Formula: C20H24N4O2
SMILES:   O1CCN(CC1)CCCN1C(Nc2c(cccc2)C1=O)c1ncccc1
InChI:   InChI=1/C20H24N4O2/c25-20-16-6-1-2-7-17(16)22-19(18-8-3-4-9-21-18)24(20)11-5-10-23-12-14-26-15-13-23/h1-4,6-9,19,22H,5,10-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -2.30487  SlogP: 2.4659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917861  Sterimol/B1: 2.19142  Sterimol/B2: 3.05522  Sterimol/B3: 4.58387
  Sterimol/B4: 8.95523  Sterimol/L: 15.8313 
 
 Surface and Volume Properties
  Accessible surface: 619.037  Positive charged surface: 464.538  Negative charged surface: 154.499  Volume: 347.75
  Hydrophobic surface: 556.896  Hydrophilic surface: 62.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02165109
MAYBRIDGE-ZINC04307607