MMsINC Database Search


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MMsINC code: MMs01342398

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C(/c1ccccc1)\c1ncccc1

InChI:

InChI=1/C20H17N3O2/c1-25-17-12-10-16(11-13-17)20(24)23-22-19(15-7-3-2-4-8-15)18-9-5-6-14-21-18/h2-14H,1H3,(H,23,24)/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.042 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.55001	SlogP: 3.2726	Reactive groups: 0

Topological Properties
Globularity: 0.0208327	Sterimol/B1: 2.43328	Sterimol/B2: 3.5553	Sterimol/B3: 5.46649
Sterimol/B4: 5.85366	Sterimol/L: 18.1545

Surface and Volume Properties
Accessible surface: 599.863	Positive charged surface: 367.958	Negative charged surface: 231.905	Volume: 322.125
Hydrophobic surface: 523.846	Hydrophilic surface: 76.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.