MMsINC Database Search


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MMsINC code: MMs03212976

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc2c(n(cc2CC(N)C(O)=O)Cc2ccccc2)cc1

InChI:

InChI=1/C19H20N2O3/c1-24-15-7-8-18-16(10-15)14(9-17(20)19(22)23)12-21(18)11-13-5-3-2-4-6-13/h2-8,10,12,17H,9,11,20H2,1H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5676 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.1093	SlogP: 2.91897	Reactive groups: 0

Topological Properties
Globularity: 0.0892485	Sterimol/B1: 2.29032	Sterimol/B2: 2.98631	Sterimol/B3: 4.28521
Sterimol/B4: 10.724	Sterimol/L: 14.8794

Surface and Volume Properties
Accessible surface: 578.653	Positive charged surface: 370.536	Negative charged surface: 204.885	Volume: 317.375
Hydrophobic surface: 416.942	Hydrophilic surface: 161.711

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.