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IBS-ZINC02438466

 MMsINC code: MMs01864451
Type: Neutral
Formula: C18H23N5O
SMILES:   o1c2c(ncnc2NCCN)c2c3c(CCCC3)c(nc12)CCC
InChI:   InChI=1/C18H23N5O/c1-2-5-13-11-6-3-4-7-12(11)14-15-16(24-18(14)23-13)17(20-9-8-19)22-10-21-15/h10H,2-9,19H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -5.44716  SlogP: 2.97281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258103  Sterimol/B1: 2.31824  Sterimol/B2: 2.4974  Sterimol/B3: 3.49448
  Sterimol/B4: 9.02624  Sterimol/L: 17.3828 
 
 Surface and Volume Properties
  Accessible surface: 594.243  Positive charged surface: 475.142  Negative charged surface: 114.204  Volume: 319.625
  Hydrophobic surface: 384.239  Hydrophilic surface: 210.004
 
 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


MMs01864452
IBS-ZINC02438466