MMsINC Database Search


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MMsINC code: MMs00731787

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1C)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-13-4-7-16(8-5-13)20-22-19(25-23-20)11-10-18(24)21-17-9-6-14(2)12-15(17)3/h4-9,12H,10-11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3953 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.20542	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.0245014	Sterimol/B1: 2.86867	Sterimol/B2: 3.63329	Sterimol/B3: 3.90885
Sterimol/B4: 5.26194	Sterimol/L: 21.6931

Surface and Volume Properties
Accessible surface: 643.094	Positive charged surface: 387.639	Negative charged surface: 255.455	Volume: 334.875
Hydrophobic surface: 562.873	Hydrophilic surface: 80.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.