MMsINC Database Search


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MMsINC code: MMs02689098

Type: Neutral
Formula: C₁₇H₂₀ClNO₂

SMILES:

Clc1cc(cc(OCC)c1OCC)CNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0089 kcal/mol

Physical Properties
Molecular Weight: 305.805 g/mol	logS: -4.43871	SlogP: 5.0159	Reactive groups: 0

Topological Properties
Globularity: 0.0570137	Sterimol/B1: 2.44986	Sterimol/B2: 3.6291	Sterimol/B3: 3.80417
Sterimol/B4: 9.47105	Sterimol/L: 17.4592

Surface and Volume Properties
Accessible surface: 585.756	Positive charged surface: 364.096	Negative charged surface: 221.661	Volume: 300.125
Hydrophobic surface: 511.959	Hydrophilic surface: 73.797

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.