MMsINC Database Search


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MMsINC code: MMs01069507

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1N(C=C(NC(=O)NC(C(OCC)=O)C)c2c1cccc2)CC(C)C

InChI:

InChI=1/C19H25N3O4/c1-5-26-18(24)13(4)20-19(25)21-16-11-22(10-12(2)3)17(23)15-9-7-6-8-14(15)16/h6-9,11-13H,5,10H2,1-4H3,(H2,20,21,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5975 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.69267	SlogP: 2.3476	Reactive groups: 0

Topological Properties
Globularity: 0.0349755	Sterimol/B1: 2.60727	Sterimol/B2: 3.53365	Sterimol/B3: 4.24088
Sterimol/B4: 8.30476	Sterimol/L: 18.932

Surface and Volume Properties
Accessible surface: 649.589	Positive charged surface: 432.745	Negative charged surface: 216.844	Volume: 353
Hydrophobic surface: 448.97	Hydrophilic surface: 200.619

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

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.