MMsINC Database Search


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MMsINC code: MMs00534884

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCOc1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H25ClN2O3/c1-14(2)17-10-9-15(3)13-20(17)28-12-11-25-23(27)21-16(4)29-26-22(21)18-7-5-6-8-19(18)24/h5-10,13-14H,11-12H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0247 kcal/mol

Physical Properties
Molecular Weight: 412.917 g/mol	logS: -7.12977	SlogP: 5.54404	Reactive groups: 0

Topological Properties
Globularity: 0.122319	Sterimol/B1: 2.01947	Sterimol/B2: 4.49559	Sterimol/B3: 5.17943
Sterimol/B4: 10.4627	Sterimol/L: 15.1763

Surface and Volume Properties
Accessible surface: 714.151	Positive charged surface: 400.445	Negative charged surface: 313.706	Volume: 400.625
Hydrophobic surface: 627.076	Hydrophilic surface: 87.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.