MMsINC Database Search


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MMsINC code: MMs00463358

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccccc1CN1CC(=O)N2C(CCC2)C1=O

InChI:

InChI=1/C14H15ClN2O2/c15-11-5-2-1-4-10(11)8-16-9-13(18)17-7-3-6-12(17)14(16)19/h1-2,4-5,12H,3,6-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.652 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.92711	SlogP: 1.9396	Reactive groups: 0

Topological Properties
Globularity: 0.23163	Sterimol/B1: 2.53343	Sterimol/B2: 3.70036	Sterimol/B3: 4.09641
Sterimol/B4: 6.40703	Sterimol/L: 12.073

Surface and Volume Properties
Accessible surface: 459.442	Positive charged surface: 287.948	Negative charged surface: 171.495	Volume: 251.625
Hydrophobic surface: 383.661	Hydrophilic surface: 75.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.