MMsINC Database Search


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MMsINC code: MMs01190814

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

o1c2c(nc1-c1cc(N(C)C)ccc1)cc(NC(=O)C(C)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4918 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -5.24095	SlogP: 4.1553	Reactive groups: 0

Topological Properties
Globularity: 0.0173465	Sterimol/B1: 2.5425	Sterimol/B2: 3.71092	Sterimol/B3: 4.17124
Sterimol/B4: 6.5379	Sterimol/L: 19.214

Surface and Volume Properties
Accessible surface: 605.243	Positive charged surface: 424.328	Negative charged surface: 180.915	Volume: 322.25
Hydrophobic surface: 497.435	Hydrophilic surface: 107.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.