MMsINC Database Search


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MMsINC code: MMs00085110

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1ccc(NC(=O)CCN2CC(CCC2)C)cc1

InChI:

InChI=1/C15H21ClN2O/c1-12-3-2-9-18(11-12)10-8-15(19)17-14-6-4-13(16)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2722 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -3.05699	SlogP: 3.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0269874	Sterimol/B1: 2.49085	Sterimol/B2: 3.0503	Sterimol/B3: 3.08589
Sterimol/B4: 5.78599	Sterimol/L: 18.2328

Surface and Volume Properties
Accessible surface: 545.661	Positive charged surface: 353.115	Negative charged surface: 192.546	Volume: 279
Hydrophobic surface: 479.795	Hydrophilic surface: 65.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00085111
ASINEX-ZINC00176560