MMsINC Database Search


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MMsINC code: MMs01422453

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C#N)C(=O)NC12CC(CC(C2)C)(C)C

InChI:

InChI=1/C19H23N3O2/c1-13-8-18(2,3)12-19(9-13)16(23)22(17(24)21-19)11-15-6-4-14(10-20)5-7-15/h4-7,13H,8-9,11-12H2,1-3H3,(H,21,24)/t13-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5303 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -5.17012	SlogP: 3.46148	Reactive groups: 0

Topological Properties
Globularity: 0.139867	Sterimol/B1: 2.01348	Sterimol/B2: 3.45915	Sterimol/B3: 4.63209
Sterimol/B4: 7.43712	Sterimol/L: 16.1423

Surface and Volume Properties
Accessible surface: 565.166	Positive charged surface: 360.688	Negative charged surface: 204.478	Volume: 321.75
Hydrophobic surface: 357.924	Hydrophilic surface: 207.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.