MMsINC Database Search


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MMsINC code: MMs00941805

Type: Neutral
Formula: C₂₂H₂₆ClN₃O

SMILES:

Clc1cc(ccc1)CNc1ncc(n1CCCC)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H26ClN3O/c1-3-5-13-26-21(18-9-11-20(12-10-18)27-4-2)16-25-22(26)24-15-17-7-6-8-19(23)14-17/h6-12,14,16H,3-5,13,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5304 kcal/mol

Physical Properties
Molecular Weight: 383.923 g/mol	logS: -6.60047	SlogP: 6.5472	Reactive groups: 0

Topological Properties
Globularity: 0.0420271	Sterimol/B1: 2.44176	Sterimol/B2: 2.69106	Sterimol/B3: 5.83518
Sterimol/B4: 9.15294	Sterimol/L: 19.9585

Surface and Volume Properties
Accessible surface: 705.918	Positive charged surface: 442.295	Negative charged surface: 263.623	Volume: 384.75
Hydrophobic surface: 618.504	Hydrophilic surface: 87.414

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.