MMsINC Database Search


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MMsINC code: MMs01266557

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NCCc2c3c([nH]c2)cccc3)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.109 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -5.11581	SlogP: 4.33757	Reactive groups: 0

Topological Properties
Globularity: 0.0987695	Sterimol/B1: 2.41051	Sterimol/B2: 3.80004	Sterimol/B3: 5.47695
Sterimol/B4: 7.73149	Sterimol/L: 16.8207

Surface and Volume Properties
Accessible surface: 623.29	Positive charged surface: 337.585	Negative charged surface: 281.128	Volume: 339.25
Hydrophobic surface: 513.523	Hydrophilic surface: 109.767

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