MMsINC Database Search


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MMsINC code: MMs01025036

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C20H21ClN2O2/c1-3-23-18-10-13(2)4-9-16(18)17(19(23)20(24)25)12-22-11-14-5-7-15(21)8-6-14/h4-10,22H,3,11-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.977 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.73493	SlogP: 5.41022	Reactive groups: 0

Topological Properties
Globularity: 0.0865141	Sterimol/B1: 3.49807	Sterimol/B2: 3.90808	Sterimol/B3: 4.52518
Sterimol/B4: 8.28744	Sterimol/L: 16.5005

Surface and Volume Properties
Accessible surface: 621.555	Positive charged surface: 357.235	Negative charged surface: 259.948	Volume: 344.625
Hydrophobic surface: 505.216	Hydrophilic surface: 116.339

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.