MMsINC Database Search


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MMsINC code: MMs00162019

Type: Neutral
Formula: C₁₇H₂₃ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C17H23ClN2O/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16/h4-6,13,16H,1-3,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4953 kcal/mol

Physical Properties
Molecular Weight: 306.837 g/mol	logS: -3.67718	SlogP: 3.4305	Reactive groups: 0

Topological Properties
Globularity: 0.133253	Sterimol/B1: 2.63939	Sterimol/B2: 2.75073	Sterimol/B3: 5.83769
Sterimol/B4: 6.26317	Sterimol/L: 14.9477

Surface and Volume Properties
Accessible surface: 544.29	Positive charged surface: 354.87	Negative charged surface: 189.42	Volume: 300.375
Hydrophobic surface: 508.932	Hydrophilic surface: 35.358

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00162020
ASINEX-ZINC00783076