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MAYBRIDGE-ZINC04324807

 MMsINC code: MMs02166911
Type: Neutral
Formula: C19H27N5O2
SMILES:   o1nc(C)c(NC(=O)NCCN2CCN(CC2)Cc2ccccc2)c1C
InChI:   InChI=1/C19H27N5O2/c1-15-18(16(2)26-22-15)21-19(25)20-8-9-23-10-12-24(13-11-23)14-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H2,20,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -2.41384  SlogP: 2.49714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031974  Sterimol/B1: 2.48517  Sterimol/B2: 3.31453  Sterimol/B3: 3.85135
  Sterimol/B4: 7.94456  Sterimol/L: 19.6045 
 
 Surface and Volume Properties
  Accessible surface: 660.743  Positive charged surface: 465.38  Negative charged surface: 195.363  Volume: 355
  Hydrophobic surface: 574.477  Hydrophilic surface: 86.266
 
 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


MMs02166912
MAYBRIDGE-ZINC04324807