MMsINC Database Search


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MMsINC code: MMs02614196

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

OCCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C

InChI:

InChI=1/C19H20N4O/c1-14-22-18(11-19(23-14)21-8-5-9-24)17-10-16(12-20-13-17)15-6-3-2-4-7-15/h2-4,6-7,10-13,24H,5,8-9H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.275 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.9504	SlogP: 3.30832	Reactive groups: 0

Topological Properties
Globularity: 0.00682476	Sterimol/B1: 2.0914	Sterimol/B2: 2.37444	Sterimol/B3: 2.51208
Sterimol/B4: 9.04331	Sterimol/L: 19.3605

Surface and Volume Properties
Accessible surface: 613.534	Positive charged surface: 406.168	Negative charged surface: 191.153	Volume: 322.75
Hydrophobic surface: 476.928	Hydrophilic surface: 136.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.