MMsINC Database Search


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MMsINC code: MMs02689092

Type: Neutral
Formula: C₁₇H₂₀ClNO₂

SMILES:

Clc1cc(cc(OCC)c1OC)CNc1ccccc1C

InChI:

InChI=1/C17H20ClNO2/c1-4-21-16-10-13(9-14(18)17(16)20-3)11-19-15-8-6-5-7-12(15)2/h5-10,19H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.05 kcal/mol

Physical Properties
Molecular Weight: 305.805 g/mol	logS: -4.27197	SlogP: 4.93422	Reactive groups: 0

Topological Properties
Globularity: 0.107784	Sterimol/B1: 2.46356	Sterimol/B2: 4.1966	Sterimol/B3: 4.36202
Sterimol/B4: 9.34642	Sterimol/L: 16.1131

Surface and Volume Properties
Accessible surface: 576.521	Positive charged surface: 366.291	Negative charged surface: 210.23	Volume: 299.875
Hydrophobic surface: 531.793	Hydrophilic surface: 44.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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.