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IBS-ZINC05205834

 MMsINC code: MMs01929787
Type: Neutral
Formula: C21H27N5O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C
InChI:   InChI=1/C21H27N5O/c1-16-17(2)26(14-18-6-4-3-5-7-18)21-19(16)20(23-15-24-21)22-8-9-25-10-12-27-13-11-25/h3-7,15H,8-14H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.24756  SlogP: 3.10694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584835  Sterimol/B1: 2.45586  Sterimol/B2: 3.79286  Sterimol/B3: 4.33602
  Sterimol/B4: 7.92821  Sterimol/L: 18.4351 
 
 Surface and Volume Properties
  Accessible surface: 656.009  Positive charged surface: 498.635  Negative charged surface: 151.569  Volume: 372.375
  Hydrophobic surface: 568.914  Hydrophilic surface: 87.095
 
 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


MMs01929788
IBS-ZINC05205834