MMsINC Database Search


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MMsINC code: MMs00239879

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)Nc1ccc(cc1)C

InChI:

InChI=1/C20H19N3O/c1-15-7-10-18(11-8-15)23-19-12-9-17(14-21-19)20(24)22-13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2363 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.44627	SlogP: 4.33002	Reactive groups: 0

Topological Properties
Globularity: 0.0421584	Sterimol/B1: 2.26167	Sterimol/B2: 3.50726	Sterimol/B3: 3.87148
Sterimol/B4: 8.97571	Sterimol/L: 16.2255

Surface and Volume Properties
Accessible surface: 609.392	Positive charged surface: 369.148	Negative charged surface: 240.244	Volume: 321
Hydrophobic surface: 535.383	Hydrophilic surface: 74.009

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