MMsINC Database Search


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MMsINC code: MMs03478782

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄

SMILES:

Clc1cc2n(CCc3cc(OC)c(OC)cc3)c(C)c(c2cc1O)C(=O)N

InChI:

InChI=1/C20H21ClN2O4/c1-11-19(20(22)25)13-9-16(24)14(21)10-15(13)23(11)7-6-12-4-5-17(26-2)18(8-12)27-3/h4-5,8-10,24H,6-7H2,1-3H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5204 kcal/mol

Physical Properties
Molecular Weight: 388.851 g/mol	logS: -4.43677	SlogP: 3.93389	Reactive groups: 0

Topological Properties
Globularity: 0.030546	Sterimol/B1: 2.13994	Sterimol/B2: 2.30156	Sterimol/B3: 3.74542
Sterimol/B4: 9.65166	Sterimol/L: 16.6573

Surface and Volume Properties
Accessible surface: 647.766	Positive charged surface: 402.735	Negative charged surface: 240.064	Volume: 359.125
Hydrophobic surface: 482.558	Hydrophilic surface: 165.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.