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IBS-ZINC02438217

 MMsINC code: MMs01864348
Type: Neutral
Formula: C19H24N4O3
SMILES:   O1CCN(CC1)CCCN1C=Nc2c([nH]c3c2cc(OCC)cc3)C1=O
InChI:   InChI=1/C19H24N4O3/c1-2-26-14-4-5-16-15(12-14)17-18(21-16)19(24)23(13-20-17)7-3-6-22-8-10-25-11-9-22/h4-5,12-13,21H,2-3,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.19329  SlogP: 2.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408961  Sterimol/B1: 3.03878  Sterimol/B2: 3.79903  Sterimol/B3: 3.84595
  Sterimol/B4: 6.21184  Sterimol/L: 21.4493 
 
 Surface and Volume Properties
  Accessible surface: 648.221  Positive charged surface: 487.761  Negative charged surface: 154.519  Volume: 342.125
  Hydrophobic surface: 502.842  Hydrophilic surface: 145.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01864349
IBS-ZINC02438217