MMsINC Database Search


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MMsINC code: MMs00785731

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H19N3O3/c1-12(2)7-9-22-18(24)15-6-5-13(10-16(15)19(22)25)17(23)21-14-4-3-8-20-11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7904 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.206	SlogP: 2.976	Reactive groups: 0

Topological Properties
Globularity: 0.021898	Sterimol/B1: 3.08084	Sterimol/B2: 3.77833	Sterimol/B3: 3.84966
Sterimol/B4: 4.81056	Sterimol/L: 20.2507

Surface and Volume Properties
Accessible surface: 604.657	Positive charged surface: 389.88	Negative charged surface: 214.778	Volume: 323.375
Hydrophobic surface: 431.513	Hydrophilic surface: 173.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.