MMsINC Database Search


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MMsINC code: MMs02524852

Type: Neutral
Formula: C₁₄H₁₅ClN₂O

SMILES:

Clc1cnc(nc1)-c1ccc(OCCCC)cc1

InChI:

InChI=1/C14H15ClN2O/c1-2-3-8-18-13-6-4-11(5-7-13)14-16-9-12(15)10-17-14/h4-7,9-10H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2446 kcal/mol

Physical Properties
Molecular Weight: 262.74 g/mol	logS: -4.80227	SlogP: 3.9759	Reactive groups: 0

Topological Properties
Globularity: 0.00974422	Sterimol/B1: 2.37461	Sterimol/B2: 2.37699	Sterimol/B3: 3.83171
Sterimol/B4: 4.62203	Sterimol/L: 18.7643

Surface and Volume Properties
Accessible surface: 518.282	Positive charged surface: 326.426	Negative charged surface: 186.173	Volume: 252.25
Hydrophobic surface: 466.38	Hydrophilic surface: 51.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.