MMsINC Database Search


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MMsINC code: MMs01025017

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c(n(C)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C20H21ClN2O2/c1-13-3-8-16-17(19(20(24)25)23(2)18(16)11-13)12-22-10-9-14-4-6-15(21)7-5-14/h3-8,11,22H,9-10,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.899 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.46919	SlogP: 4.79619	Reactive groups: 0

Topological Properties
Globularity: 0.028037	Sterimol/B1: 2.46861	Sterimol/B2: 2.79581	Sterimol/B3: 3.51273
Sterimol/B4: 9.19039	Sterimol/L: 18.8483

Surface and Volume Properties
Accessible surface: 636.685	Positive charged surface: 374.314	Negative charged surface: 258.446	Volume: 344.75
Hydrophobic surface: 534.548	Hydrophilic surface: 102.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.