MMsINC Database Search


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MMsINC code: MMs00796817

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1C)C(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.052 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.12011	SlogP: 4.36222	Reactive groups: 0

Topological Properties
Globularity: 0.139717	Sterimol/B1: 2.55404	Sterimol/B2: 4.18723	Sterimol/B3: 4.99783
Sterimol/B4: 5.85129	Sterimol/L: 16.9451

Surface and Volume Properties
Accessible surface: 582.648	Positive charged surface: 331.309	Negative charged surface: 251.34	Volume: 332.625
Hydrophobic surface: 486.737	Hydrophilic surface: 95.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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.