MMsINC Database Search


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MMsINC code: MMs03042678

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1cc(-c2[nH]c3c(cc(cc3)C(O)=O)c2CCCCN)c(OC)cc1

InChI:

InChI=1/C20H21ClN2O3/c1-26-18-8-6-13(21)11-16(18)19-14(4-2-3-9-22)15-10-12(20(24)25)5-7-17(15)23-19/h5-8,10-11,23H,2-4,9,22H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5191 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.95396	SlogP: 4.47647	Reactive groups: 0

Topological Properties
Globularity: 0.205084	Sterimol/B1: 2.40113	Sterimol/B2: 2.49596	Sterimol/B3: 8.47035
Sterimol/B4: 9.39912	Sterimol/L: 15.5667

Surface and Volume Properties
Accessible surface: 640.737	Positive charged surface: 402.981	Negative charged surface: 232.757	Volume: 349.25
Hydrophobic surface: 453.489	Hydrophilic surface: 187.248

Pharmacophoric Properties
Hydrogen bond donors: 4	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.