MMsINC Database Search


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MMsINC code: MMs00931888

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1cc(ccc1)Cn1cc(c2c1cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C23H25ClN2O/c24-19-8-6-7-17(13-19)15-26-16-18(21-11-4-5-12-22(21)26)14-23(27)25-20-9-2-1-3-10-20/h4-8,11-13,16,20H,1-3,9-10,14-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4717 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -5.74972	SlogP: 5.60077	Reactive groups: 0

Topological Properties
Globularity: 0.05811	Sterimol/B1: 2.49834	Sterimol/B2: 3.46372	Sterimol/B3: 4.06338
Sterimol/B4: 8.73935	Sterimol/L: 19.4369

Surface and Volume Properties
Accessible surface: 675.519	Positive charged surface: 410.702	Negative charged surface: 261.208	Volume: 380.25
Hydrophobic surface: 622.706	Hydrophilic surface: 52.813

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.