MMsINC Database Search


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MMsINC code: MMs00844125

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

Oc1cc(NC(=O)C2N(CCC2)C(OCc2ccccc2)=O)ccc1

InChI:

InChI=1/C19H20N2O4/c22-16-9-4-8-15(12-16)20-18(23)17-10-5-11-21(17)19(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,12,17,22H,5,10-11,13H2,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0128 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.6887	SlogP: 3.3983	Reactive groups: 0

Topological Properties
Globularity: 0.0887913	Sterimol/B1: 3.20826	Sterimol/B2: 3.67147	Sterimol/B3: 4.48749
Sterimol/B4: 7.11854	Sterimol/L: 17.4996

Surface and Volume Properties
Accessible surface: 633.315	Positive charged surface: 399.714	Negative charged surface: 233.601	Volume: 322.625
Hydrophobic surface: 517.291	Hydrophilic surface: 116.024

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.