MMsINC Database Search


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MMsINC code: MMs03283540

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19(15-9-3-1-4-10-15)20(25-16-11-5-2-6-12-16)23-18-14-8-7-13-17(18)21-22-23/h1-14,19-20,24H/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.407 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.34148	SlogP: 3.9335	Reactive groups: 0

Topological Properties
Globularity: 0.19484	Sterimol/B1: 2.92105	Sterimol/B2: 3.19344	Sterimol/B3: 5.03015
Sterimol/B4: 8.13845	Sterimol/L: 14.9522

Surface and Volume Properties
Accessible surface: 566.706	Positive charged surface: 288.969	Negative charged surface: 277.737	Volume: 320.125
Hydrophobic surface: 483.988	Hydrophilic surface: 82.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.