MMsINC Database Search


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MMsINC code: MMs03360048

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1cc(nc(N)c1C#N)C

InChI:

InChI=1/C20H17N3O/c1-14-11-18(19(12-21)20(22)23-14)16-7-9-17(10-8-16)24-13-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1239 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.06786	SlogP: 4.3563	Reactive groups: 0

Topological Properties
Globularity: 0.032355	Sterimol/B1: 2.28293	Sterimol/B2: 2.96823	Sterimol/B3: 3.56822
Sterimol/B4: 7.62241	Sterimol/L: 18.4654

Surface and Volume Properties
Accessible surface: 598.865	Positive charged surface: 349.972	Negative charged surface: 244.332	Volume: 316.125
Hydrophobic surface: 453.76	Hydrophilic surface: 145.105

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.