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IBS-ZINC02250297

 MMsINC code: MMs01815169
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCCCCC
InChI:   InChI=1/C23H27N5O2/c1-2-3-4-7-12-28-21-19(20-22(28)26-18-11-6-5-10-17(18)25-20)23(29)27(15-24-21)14-16-9-8-13-30-16/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -6.22419  SlogP: 4.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853259  Sterimol/B1: 2.23055  Sterimol/B2: 2.69087  Sterimol/B3: 5.31204
  Sterimol/B4: 12.4419  Sterimol/L: 17.962 
 
 Surface and Volume Properties
  Accessible surface: 720.377  Positive charged surface: 530.649  Negative charged surface: 189.728  Volume: 399.375
  Hydrophobic surface: 598.5  Hydrophilic surface: 121.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.