MMsINC Database Search


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MMsINC code: MMs00149615

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(C(=O)CC1NCCc1ccccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-26-20(25)15-7-9-16(10-8-15)22-18(23)13-17(19(22)24)21-12-11-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7808 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.87709	SlogP: 1.93737	Reactive groups: 0

Topological Properties
Globularity: 0.0338939	Sterimol/B1: 2.57978	Sterimol/B2: 3.60366	Sterimol/B3: 3.83023
Sterimol/B4: 7.12906	Sterimol/L: 20.2371

Surface and Volume Properties
Accessible surface: 641.956	Positive charged surface: 399.718	Negative charged surface: 242.238	Volume: 337.625
Hydrophobic surface: 521.716	Hydrophilic surface: 120.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.