MMsINC Database Search


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MMsINC code: MMs01337163

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

[nH]1nc(cc1C(C)(C)c1ccccc1NC)-c1ccccc1C

InChI:

InChI=1/C20H23N3/c1-14-9-5-6-10-15(14)18-13-19(23-22-18)20(2,3)16-11-7-8-12-17(16)21-4/h5-13,21H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.536 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.84587	SlogP: 4.75272	Reactive groups: 0

Topological Properties
Globularity: 0.0884674	Sterimol/B1: 2.7202	Sterimol/B2: 2.9437	Sterimol/B3: 4.32656
Sterimol/B4: 7.06543	Sterimol/L: 15.9003

Surface and Volume Properties
Accessible surface: 554.412	Positive charged surface: 353.755	Negative charged surface: 200.657	Volume: 322.5
Hydrophobic surface: 489.138	Hydrophilic surface: 65.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.