MMsINC Database Search


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MMsINC code: MMs00334230

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1cc(cc(OCC)c1OCC)CNCc1cccnc1

InChI:

InChI=1/C17H21ClN2O2/c1-3-21-16-9-14(8-15(18)17(16)22-4-2)12-20-11-13-6-5-7-19-10-13/h5-10,20H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7004 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.12461	SlogP: 4.355	Reactive groups: 0

Topological Properties
Globularity: 0.0716921	Sterimol/B1: 2.45978	Sterimol/B2: 3.71513	Sterimol/B3: 4.02087
Sterimol/B4: 9.46443	Sterimol/L: 17.2438

Surface and Volume Properties
Accessible surface: 612.325	Positive charged surface: 420.799	Negative charged surface: 191.525	Volume: 316
Hydrophobic surface: 515.099	Hydrophilic surface: 97.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00334231
ASINEX-ZINC04413461