MMsINC Database Search


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MMsINC code: MMs00382707

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1cc(nc(N)c1C#N)-c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O/c1-13-7-9-14(10-8-13)18-11-16(17(12-21)20(22)23-18)15-5-3-4-6-19(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)=89.409 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.85567	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0941896	Sterimol/B1: 3.41574	Sterimol/B2: 4.0953	Sterimol/B3: 4.42703
Sterimol/B4: 7.07001	Sterimol/L: 15.4191

Surface and Volume Properties
Accessible surface: 580.651	Positive charged surface: 351.629	Negative charged surface: 221.524	Volume: 313.5
Hydrophobic surface: 447.562	Hydrophilic surface: 133.089

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.