MMsINC Database Search


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MMsINC code: MMs01487388

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1cccc1CNc1ccccc1C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C21H20N2O4/c1-15(20(24)23-16-8-3-2-4-9-16)27-21(25)18-11-5-6-12-19(18)22-14-17-10-7-13-26-17/h2-13,15,22H,14H2,1H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.39 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.40618	SlogP: 4.3421	Reactive groups: 0

Topological Properties
Globularity: 0.0660171	Sterimol/B1: 1.99241	Sterimol/B2: 5.39956	Sterimol/B3: 6.29432
Sterimol/B4: 7.23756	Sterimol/L: 17.9015

Surface and Volume Properties
Accessible surface: 660.137	Positive charged surface: 366.238	Negative charged surface: 293.899	Volume: 348.375
Hydrophobic surface: 557.968	Hydrophilic surface: 102.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.