MMsINC Database Search


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MMsINC code: MMs00253635

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(CC1)C(C(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-2-26-20(25)15-8-10-16(11-9-15)21-19(24)18(22-13-12-17(22)23)14-6-4-3-5-7-14/h3-11,18H,2,12-13H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.781 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.16115	SlogP: 2.8709	Reactive groups: 0

Topological Properties
Globularity: 0.0806614	Sterimol/B1: 3.52228	Sterimol/B2: 4.65464	Sterimol/B3: 5.5393
Sterimol/B4: 5.73436	Sterimol/L: 18.0464

Surface and Volume Properties
Accessible surface: 631.723	Positive charged surface: 338.616	Negative charged surface: 228.932	Volume: 339
Hydrophobic surface: 488.012	Hydrophilic surface: 143.711

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.