MMsINC Database Search


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MMsINC code: MMs01974805

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H18N2O4/c1-12-3-7-14(8-4-12)20-16-11-17(22)21(18(16)23)15-9-5-13(6-10-15)19(24)25-2/h3-10,16,20H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.069 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.3455	SlogP: 2.52562	Reactive groups: 0

Topological Properties
Globularity: 0.0672832	Sterimol/B1: 2.48465	Sterimol/B2: 3.8054	Sterimol/B3: 4.02101
Sterimol/B4: 7.65945	Sterimol/L: 18.9452

Surface and Volume Properties
Accessible surface: 608.185	Positive charged surface: 373.559	Negative charged surface: 234.627	Volume: 321.875
Hydrophobic surface: 486.847	Hydrophilic surface: 121.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.