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MMsINC code: MMs01840625

Type: Neutral
Formula: C₂₅H₂₅ClN₂O

SMILES:

Clc1cc(ccc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C25H25ClN2O/c1-19-12-13-22(23(26)18-19)25(29)28-16-14-27(15-17-28)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.722 kcal/mol

Physical Properties
Molecular Weight: 404.941 g/mol	logS: -6.21576	SlogP: 5.29132	Reactive groups: 0

Topological Properties
Globularity: 0.0973319	Sterimol/B1: 3.69789	Sterimol/B2: 4.2573	Sterimol/B3: 5.54058
Sterimol/B4: 6.27053	Sterimol/L: 17.5558

Surface and Volume Properties
Accessible surface: 673.145	Positive charged surface: 390.713	Negative charged surface: 282.432	Volume: 400.125
Hydrophobic surface: 648.428	Hydrophilic surface: 24.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01840626
IBS-ZINC02351913