MMsINC Database Search


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MMsINC code: MMs01132898

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

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

InChI:

InChI=1/C23H25ClN2O2/c1-15(2)14-25-23(27)19-13-22(17-9-11-18(28-4)12-10-17)26(16(19)3)21-8-6-5-7-20(21)24/h5-13,15H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.616 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -5.91609	SlogP: 5.50052	Reactive groups: 0

Topological Properties
Globularity: 0.0489555	Sterimol/B1: 2.01956	Sterimol/B2: 3.70966	Sterimol/B3: 4.78993
Sterimol/B4: 10.7776	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 677.988	Positive charged surface: 421.322	Negative charged surface: 256.667	Volume: 388.625
Hydrophobic surface: 591.282	Hydrophilic surface: 86.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.