MMsINC Database Search


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MMsINC code: MMs01948310

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC(C)C)cc(N(C)C)c2N

InChI:

InChI=1/C19H21N3O2/c1-10(2)21-13-9-14(22(3)4)17(20)16-15(13)18(23)11-7-5-6-8-12(11)19(16)24/h5-10,21H,20H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.456 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.98417	SlogP: 2.9305	Reactive groups: 0

Topological Properties
Globularity: 0.0727015	Sterimol/B1: 2.41236	Sterimol/B2: 3.55378	Sterimol/B3: 4.73088
Sterimol/B4: 7.86699	Sterimol/L: 13.8653

Surface and Volume Properties
Accessible surface: 559.27	Positive charged surface: 398.913	Negative charged surface: 160.357	Volume: 314.25
Hydrophobic surface: 418.278	Hydrophilic surface: 140.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.