MMsINC Database Search


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MMsINC code: MMs03109262

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccccc1-c1cncnc1NCc1ccc(OC)cc1OC

InChI:

InChI=1/C20H21N3O3/c1-24-15-9-8-14(19(10-15)26-3)11-22-20-17(12-21-13-23-20)16-6-4-5-7-18(16)25-2/h4-10,12-13H,11H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9018 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.74088	SlogP: 4.0479	Reactive groups: 0

Topological Properties
Globularity: 0.289384	Sterimol/B1: 3.74774	Sterimol/B2: 3.85907	Sterimol/B3: 5.56875
Sterimol/B4: 6.61795	Sterimol/L: 15.0397

Surface and Volume Properties
Accessible surface: 626.627	Positive charged surface: 493.589	Negative charged surface: 131.901	Volume: 342.25
Hydrophobic surface: 544.408	Hydrophilic surface: 82.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.