MMsINC Database Search


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MMsINC code: MMs00620606

Type: Neutral
Formula: C₁₆H₂₃ClN₂O

SMILES:

Clc1cc(ccc1)CN1CCC(CC1)C(=O)NC(C)C

InChI:

InChI=1/C16H23ClN2O/c1-12(2)18-16(20)14-6-8-19(9-7-14)11-13-4-3-5-15(17)10-13/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8329 kcal/mol

Physical Properties
Molecular Weight: 294.826 g/mol	logS: -3.12647	SlogP: 3.343	Reactive groups: 0

Topological Properties
Globularity: 0.0942622	Sterimol/B1: 2.51155	Sterimol/B2: 3.88588	Sterimol/B3: 5.32765
Sterimol/B4: 6.0732	Sterimol/L: 15.5253

Surface and Volume Properties
Accessible surface: 560.535	Positive charged surface: 362.269	Negative charged surface: 198.266	Volume: 295.625
Hydrophobic surface: 477.538	Hydrophilic surface: 82.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00620607
CHEMBRIDGE-ZINC00455501