MMsINC Database Search


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MMsINC code: MMs02113123

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NCCC)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19N3O/c1-2-13-21-20(24)17-14-22-19(16-11-7-4-8-12-16)23-18(17)15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1965 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -6.04369	SlogP: 3.9504	Reactive groups: 0

Topological Properties
Globularity: 0.0287171	Sterimol/B1: 3.01834	Sterimol/B2: 3.14675	Sterimol/B3: 3.28331
Sterimol/B4: 9.20856	Sterimol/L: 17.4121

Surface and Volume Properties
Accessible surface: 601.371	Positive charged surface: 384.658	Negative charged surface: 208.963	Volume: 321.5
Hydrophobic surface: 532.377	Hydrophilic surface: 68.994

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.