MMsINC Database Search


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MMsINC code: MMs03751222

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1c(-c2ccccc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C20H17N3O/c1-13-18(14-7-4-3-5-8-14)19(17(12-21)20(22)23-13)15-9-6-10-16(11-15)24-2/h3-11H,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0729 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.72634	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.133276	Sterimol/B1: 2.82549	Sterimol/B2: 4.71336	Sterimol/B3: 6.18682
Sterimol/B4: 6.53443	Sterimol/L: 14.0355

Surface and Volume Properties
Accessible surface: 553.851	Positive charged surface: 364.267	Negative charged surface: 186.763	Volume: 314
Hydrophobic surface: 406.476	Hydrophilic surface: 147.375

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.