MMsINC Database Search


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MMsINC code: MMs00258508

Type: Neutral
Formula: C₁₂H₁₇ClN₂O

SMILES:

Clc1cc(ccc1OCCCC)CC(N)=N

InChI:

InChI=1/C12H17ClN2O/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8766 kcal/mol

Physical Properties
Molecular Weight: 240.734 g/mol	logS: -3.7281	SlogP: 2.99734	Reactive groups: 1

Topological Properties
Globularity: 0.0392373	Sterimol/B1: 3.04638	Sterimol/B2: 3.16415	Sterimol/B3: 3.30014
Sterimol/B4: 5.69988	Sterimol/L: 16.2885

Surface and Volume Properties
Accessible surface: 490.793	Positive charged surface: 314.651	Negative charged surface: 176.142	Volume: 237.625
Hydrophobic surface: 355.027	Hydrophilic surface: 135.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00258509
ASINEX-ZINC01817334