MMsINC Database Search


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MMsINC code: MMs01137820

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NC(CC)C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25ClN2O2/c1-5-15(2)25-23(27)19-14-22(17-10-12-18(28-4)13-11-17)26(16(19)3)21-9-7-6-8-20(21)24/h6-15H,5H2,1-4H3,(H,25,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.174 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -6.04153	SlogP: 5.64302	Reactive groups: 0

Topological Properties
Globularity: 0.0788991	Sterimol/B1: 3.16616	Sterimol/B2: 5.03667	Sterimol/B3: 5.515
Sterimol/B4: 7.55293	Sterimol/L: 15.5467

Surface and Volume Properties
Accessible surface: 676.688	Positive charged surface: 412.374	Negative charged surface: 264.314	Volume: 390
Hydrophobic surface: 595.2	Hydrophilic surface: 81.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.