MMsINC Database Search


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MMsINC code: MMs01830460

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)CCCCC

InChI:

InChI=1/C19H20N2O2/c1-2-3-4-13-18-20-15-10-6-5-9-14(15)19(23)21(18)16-11-7-8-12-17(16)22/h5-12,22H,2-4,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1414 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.30216	SlogP: 4.6629	Reactive groups: 0

Topological Properties
Globularity: 0.0956037	Sterimol/B1: 3.75126	Sterimol/B2: 4.07185	Sterimol/B3: 4.8191
Sterimol/B4: 8.72612	Sterimol/L: 14.9961

Surface and Volume Properties
Accessible surface: 577.32	Positive charged surface: 368.543	Negative charged surface: 208.777	Volume: 308.875
Hydrophobic surface: 482.061	Hydrophilic surface: 95.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.