MMsINC Database Search


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MMsINC code: MMs01263909

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

Oc1ccc(Nc2nc(N3CCCCC3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H20N4O/c24-15-10-8-14(9-11-15)20-19-21-17-7-3-2-6-16(17)18(22-19)23-12-4-1-5-13-23/h2-3,6-11,24H,1,4-5,12-13H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6719 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.98735	SlogP: 4.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0622405	Sterimol/B1: 2.76034	Sterimol/B2: 3.29803	Sterimol/B3: 4.03347
Sterimol/B4: 8.30358	Sterimol/L: 16.5555

Surface and Volume Properties
Accessible surface: 578.067	Positive charged surface: 399.054	Negative charged surface: 175.367	Volume: 312.875
Hydrophobic surface: 470.856	Hydrophilic surface: 107.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.