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IBS-ZINC05025316

 MMsINC code: MMs01913490
Type: Ionized
Formula: C18H23N4O3+
SMILES:   O1CC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -2.84169  SlogP: 0.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460853  Sterimol/B1: 2.91251  Sterimol/B2: 3.83255  Sterimol/B3: 4.72278
  Sterimol/B4: 5.10978  Sterimol/L: 20.6602 
 
 Surface and Volume Properties
  Accessible surface: 620.11  Positive charged surface: 480.93  Negative charged surface: 133.492  Volume: 331.5
  Hydrophobic surface: 471.897  Hydrophilic surface: 148.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01913489
IBS-ZINC05025316