MMsINC Database Search


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MMsINC code: MMs00434340

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1c(cccc1OC)\C=N\Nc1nc2c(cc(cc2)C)c(c1)C

InChI:

InChI=1/C20H21N3O2/c1-13-8-9-17-16(10-13)14(2)11-19(22-17)23-21-12-15-6-5-7-18(24-3)20(15)25-4/h5-12H,1-4H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.652 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.95531	SlogP: 4.31484	Reactive groups: 0

Topological Properties
Globularity: 0.0146168	Sterimol/B1: 2.51633	Sterimol/B2: 2.7334	Sterimol/B3: 3.28759
Sterimol/B4: 7.47405	Sterimol/L: 16.7529

Surface and Volume Properties
Accessible surface: 603.72	Positive charged surface: 416.75	Negative charged surface: 181.659	Volume: 335.125
Hydrophobic surface: 532.189	Hydrophilic surface: 71.531

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.