MMsINC Database Search


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MMsINC code: MMs00180342

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(OC)cc1CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C20H23N3O3/c1-23-18(14-6-5-7-16(10-14)24-2)13-22-20(23)21-12-15-11-17(25-3)8-9-19(15)26-4/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5832 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.59553	SlogP: 4.3506	Reactive groups: 0

Topological Properties
Globularity: 0.0821951	Sterimol/B1: 3.37427	Sterimol/B2: 4.27008	Sterimol/B3: 4.63024
Sterimol/B4: 5.28379	Sterimol/L: 18.9574

Surface and Volume Properties
Accessible surface: 647.912	Positive charged surface: 511.235	Negative charged surface: 136.677	Volume: 349.75
Hydrophobic surface: 588.123	Hydrophilic surface: 59.789

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.