MMsINC Database Search


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MMsINC code: MMs01612994

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.419 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.6843	SlogP: 3.7384	Reactive groups: 0

Topological Properties
Globularity: 0.0880514	Sterimol/B1: 3.19437	Sterimol/B2: 3.28404	Sterimol/B3: 5.14425
Sterimol/B4: 6.61698	Sterimol/L: 17.0063

Surface and Volume Properties
Accessible surface: 583.664	Positive charged surface: 354.116	Negative charged surface: 229.548	Volume: 328.75
Hydrophobic surface: 444.939	Hydrophilic surface: 138.725

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.