MMsINC Database Search


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MMsINC code: MMs00879217

Type: Neutral
Formula: C₁₄H₁₇ClN₂O

SMILES:

Clc1ccccc1-c1nc(on1)CCCCCC

InChI:

InChI=1/C14H17ClN2O/c1-2-3-4-5-10-13-16-14(17-18-13)11-8-6-7-9-12(11)15/h6-9H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0136 kcal/mol

Physical Properties
Molecular Weight: 264.756 g/mol	logS: -6.34114	SlogP: 4.51277	Reactive groups: 0

Topological Properties
Globularity: 0.0420014	Sterimol/B1: 2.41698	Sterimol/B2: 3.13816	Sterimol/B3: 4.37691
Sterimol/B4: 4.97263	Sterimol/L: 17.7517

Surface and Volume Properties
Accessible surface: 523.076	Positive charged surface: 318.669	Negative charged surface: 204.407	Volume: 259
Hydrophobic surface: 458.882	Hydrophilic surface: 64.194

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

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Ions/Tautomers related molecules: no related molecules available.