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IBS-ZINC02357812

 MMsINC code: MMs01842318
Type: Neutral
Formula: C26H29N5O
SMILES:   o1c2c(ncnc2N2CCN(CC2)Cc2ccccc2)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C26H29N5O/c1-17(2)22-20-10-6-9-19(20)21-23-24(32-26(21)29-22)25(28-16-27-23)31-13-11-30(12-14-31)15-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.87271  SlogP: 4.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579332  Sterimol/B1: 2.42161  Sterimol/B2: 3.66394  Sterimol/B3: 4.43099
  Sterimol/B4: 10.2228  Sterimol/L: 18.2585 
 
 Surface and Volume Properties
  Accessible surface: 734.296  Positive charged surface: 554.668  Negative charged surface: 174.092  Volume: 424.625
  Hydrophobic surface: 588.907  Hydrophilic surface: 145.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01842319
IBS-ZINC02357812