MMsINC Database Search


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MMsINC code: MMs00435115

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₃+

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C18H21ClN2O3/c19-15-4-2-14(3-5-15)16-6-7-17(24-16)18(22)20-8-1-9-21-10-12-23-13-11-21/h2-7H,1,8-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8144 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -4.7788	SlogP: 1.635	Reactive groups: 0

Topological Properties
Globularity: 0.056531	Sterimol/B1: 3.78385	Sterimol/B2: 3.9936	Sterimol/B3: 4.3059
Sterimol/B4: 6.7233	Sterimol/L: 19.202

Surface and Volume Properties
Accessible surface: 634.729	Positive charged surface: 415.894	Negative charged surface: 218.834	Volume: 334.625
Hydrophobic surface: 548.536	Hydrophilic surface: 86.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00435114
ASINEX-ZINC05007875