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IBS-ZINC05025316

 MMsINC code: MMs01913489
Type: Neutral
Formula: C18H22N4O3
SMILES:   O1CCN(CC1)CCCN1C=Nc2c([nH]c3cc(OC)ccc23)C1=O
InChI:   InChI=1/C18H22N4O3/c1-24-13-3-4-14-15(11-13)20-17-16(14)19-12-22(18(17)23)6-2-5-21-7-9-25-10-8-21/h3-4,11-12,20H,2,5-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -2.86608  SlogP: 2.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456902  Sterimol/B1: 2.89855  Sterimol/B2: 3.90642  Sterimol/B3: 4.67821
  Sterimol/B4: 5.09153  Sterimol/L: 20.5417 
 
 Surface and Volume Properties
  Accessible surface: 613.934  Positive charged surface: 476.32  Negative charged surface: 131.075  Volume: 325
  Hydrophobic surface: 491.202  Hydrophilic surface: 122.732
 
 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


MMs01913490
IBS-ZINC05025316