MMsINC Database Search


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MMsINC code: MMs01135081

Type: Neutral
Formula: C₂₂H₂₇ClN₂O

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(C(=O)C1CCCCC1)CC=C

InChI:

InChI=1/C22H27ClN2O/c1-2-13-25(22(26)19-9-4-3-5-10-19)17-21-12-7-14-24(21)16-18-8-6-11-20(23)15-18/h2,6-8,11-12,14-15,19H,1,3-5,9-10,13,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.626 kcal/mol

Physical Properties
Molecular Weight: 370.924 g/mol	logS: -4.76811	SlogP: 5.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0920611	Sterimol/B1: 2.42644	Sterimol/B2: 3.19696	Sterimol/B3: 5.03098
Sterimol/B4: 7.78729	Sterimol/L: 17.1795

Surface and Volume Properties
Accessible surface: 624.965	Positive charged surface: 372.245	Negative charged surface: 252.719	Volume: 378.75
Hydrophobic surface: 543.302	Hydrophilic surface: 81.663

Pharmacophoric Properties
Hydrogen bond donors: 0	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.