MMsINC Database Search


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MMsINC code: MMs00996764

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.878 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.51887	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.0262729	Sterimol/B1: 3.03192	Sterimol/B2: 3.65344	Sterimol/B3: 3.65419
Sterimol/B4: 5.14471	Sterimol/L: 21.2029

Surface and Volume Properties
Accessible surface: 636.353	Positive charged surface: 386.467	Negative charged surface: 249.887	Volume: 334.25
Hydrophobic surface: 547.683	Hydrophilic surface: 88.67

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.