MMsINC Database Search


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MMsINC code: MMs02994764

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

Clc1cc(-c2[nH]c3c(n2)cccc3)c(OCCCC)cc1

InChI:

InChI=1/C17H17ClN2O/c1-2-3-10-21-16-9-8-12(18)11-13(16)17-19-14-6-4-5-7-15(14)20-17/h4-9,11H,2-3,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.166 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -6.31911	SlogP: 5.0622	Reactive groups: 0

Topological Properties
Globularity: 0.0146407	Sterimol/B1: 2.37956	Sterimol/B2: 2.38074	Sterimol/B3: 3.11623
Sterimol/B4: 10.6435	Sterimol/L: 14.8354

Surface and Volume Properties
Accessible surface: 556.124	Positive charged surface: 323.091	Negative charged surface: 233.032	Volume: 288.875
Hydrophobic surface: 504.322	Hydrophilic surface: 51.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.