MMsINC Database Search


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MMsINC code: MMs02243235

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2ccccc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C20H17N3O/c1-13-18(14-6-4-3-5-7-14)19(17(12-21)20(22)23-13)15-8-10-16(24-2)11-9-15/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)=93.6596 kcal/mol

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

Topological Properties
Globularity: 0.12406	Sterimol/B1: 3.10366	Sterimol/B2: 4.38359	Sterimol/B3: 5.77934
Sterimol/B4: 7.06096	Sterimol/L: 14.5741

Surface and Volume Properties
Accessible surface: 551.577	Positive charged surface: 369.156	Negative charged surface: 180.478	Volume: 313.125
Hydrophobic surface: 406.634	Hydrophilic surface: 144.943

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.