MMsINC Database Search


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MMsINC code: MMs00617854

Type: Ionized
Formula: C₁₇H₁₉ClN₃O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C17H18ClN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6494 kcal/mol

Physical Properties
Molecular Weight: 316.812 g/mol	logS: -2.84433	SlogP: 1.5423	Reactive groups: 0

Topological Properties
Globularity: 0.092873	Sterimol/B1: 3.5758	Sterimol/B2: 3.77862	Sterimol/B3: 4.40091
Sterimol/B4: 5.86047	Sterimol/L: 15.2617

Surface and Volume Properties
Accessible surface: 565.817	Positive charged surface: 352.074	Negative charged surface: 213.743	Volume: 307.875
Hydrophobic surface: 503.176	Hydrophilic surface: 62.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00617853
CHEMBRIDGE-ZINC00447952