MMsINC Database Search


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MMsINC code: MMs02810914

Type: Neutral
Formula: C₂₁H₂₆ClN₃S

SMILES:

Clc1ccc(N2CCN(CC2)C(=S)c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C21H26ClN3S/c1-3-23(4-2)19-9-5-17(6-10-19)21(26)25-15-13-24(14-16-25)20-11-7-18(22)8-12-20/h5-12H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.894 kcal/mol

Physical Properties
Molecular Weight: 387.979 g/mol	logS: -6.08363	SlogP: 4.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0573703	Sterimol/B1: 2.16465	Sterimol/B2: 2.81013	Sterimol/B3: 4.27706
Sterimol/B4: 9.04219	Sterimol/L: 19.1565

Surface and Volume Properties
Accessible surface: 663.311	Positive charged surface: 388.247	Negative charged surface: 275.064	Volume: 380.75
Hydrophobic surface: 535.303	Hydrophilic surface: 128.008

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.