MMsINC Database Search


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MMsINC code: MMs00964904

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

o1c2cc(n(c2cc1C)CC(=O)Nc1ccc(N(C)C)cc1)C(OC)=O

InChI:

InChI=1/C19H21N3O4/c1-12-9-15-17(26-12)10-16(19(24)25-4)22(15)11-18(23)20-13-5-7-14(8-6-13)21(2)3/h5-10H,11H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.679 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.90812	SlogP: 3.30042	Reactive groups: 0

Topological Properties
Globularity: 0.102648	Sterimol/B1: 2.09104	Sterimol/B2: 3.6925	Sterimol/B3: 4.68852
Sterimol/B4: 10.8954	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 634.931	Positive charged surface: 453.137	Negative charged surface: 181.793	Volume: 339.875
Hydrophobic surface: 552.426	Hydrophilic surface: 82.505

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.