MMsINC Database Search


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MMsINC code: MMs01152501

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC)-c1ccccc1C

InChI:

InChI=1/C22H23ClN2O/c1-4-13-24-22(26)19-14-21(17-9-11-18(23)12-10-17)25(16(19)3)20-8-6-5-7-15(20)2/h5-12,14H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7408 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -5.82441	SlogP: 5.55434	Reactive groups: 0

Topological Properties
Globularity: 0.0750051	Sterimol/B1: 3.94101	Sterimol/B2: 4.4724	Sterimol/B3: 5.19481
Sterimol/B4: 7.10415	Sterimol/L: 16.9227

Surface and Volume Properties
Accessible surface: 641.817	Positive charged surface: 362.778	Negative charged surface: 279.039	Volume: 363.5
Hydrophobic surface: 577.369	Hydrophilic surface: 64.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.