MMsINC Database Search


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MMsINC code: MMs03751240

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1c(-c2ccccc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C20H17N3O/c1-13-18(15-10-6-7-11-17(15)24-2)19(14-8-4-3-5-9-14)16(12-21)20(22)23-13/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)=94.2359 kcal/mol

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

Topological Properties
Globularity: 0.349448	Sterimol/B1: 2.2515	Sterimol/B2: 4.05773	Sterimol/B3: 5.80665
Sterimol/B4: 9.98554	Sterimol/L: 12.5525

Surface and Volume Properties
Accessible surface: 541.123	Positive charged surface: 349.873	Negative charged surface: 190.128	Volume: 316.375
Hydrophobic surface: 402.195	Hydrophilic surface: 138.928

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.