MMsINC Database Search


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MMsINC code: MMs01158899

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₃

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1ccc(OC)cc1)CCOC

InChI:

InChI=1/C23H25ClN2O3/c1-28-14-13-26(23(27)19-8-10-22(29-2)11-9-19)17-21-7-4-12-25(21)16-18-5-3-6-20(24)15-18/h3-12,15H,13-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.621 kcal/mol

Physical Properties
Molecular Weight: 412.917 g/mol	logS: -4.37828	SlogP: 5.02	Reactive groups: 0

Topological Properties
Globularity: 0.130661	Sterimol/B1: 3.39597	Sterimol/B2: 3.70982	Sterimol/B3: 5.8599
Sterimol/B4: 6.37224	Sterimol/L: 16.8953

Surface and Volume Properties
Accessible surface: 619.569	Positive charged surface: 393.426	Negative charged surface: 226.143	Volume: 397.5
Hydrophobic surface: 554.446	Hydrophilic surface: 65.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.