MMsINC Database Search


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MMsINC code: MMs02113114

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(c1nc(ncc1OC)-c1ncccc1)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.276 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.84799	SlogP: 4.637	Reactive groups: 0

Topological Properties
Globularity: 0.0704982	Sterimol/B1: 2.4608	Sterimol/B2: 4.7339	Sterimol/B3: 5.40226
Sterimol/B4: 8.23596	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 599.585	Positive charged surface: 429.084	Negative charged surface: 170.502	Volume: 333.375
Hydrophobic surface: 507.987	Hydrophilic surface: 91.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.