MMsINC Database Search


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MMsINC code: MMs00767262

Type: Ionized
Formula: C₁₅H₂₃ClN₃O₂+

SMILES:

Clc1cccc(NC(=O)CN2CC[NH+](CC2)CCO)c1C

InChI:

InChI=1/C15H22ClN3O2/c1-12-13(16)3-2-4-14(12)17-15(21)11-19-7-5-18(6-8-19)9-10-20/h2-4,20H,5-11H2,1H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3307 kcal/mol

Physical Properties
Molecular Weight: 312.821 g/mol	logS: -2.19942	SlogP: -0.22028	Reactive groups: 0

Topological Properties
Globularity: 0.108532	Sterimol/B1: 2.43507	Sterimol/B2: 2.63735	Sterimol/B3: 5.39453
Sterimol/B4: 5.7563	Sterimol/L: 16.8573

Surface and Volume Properties
Accessible surface: 573.206	Positive charged surface: 399.867	Negative charged surface: 173.339	Volume: 303.5
Hydrophobic surface: 475.331	Hydrophilic surface: 97.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00767261
CHEMBRIDGE-ZINC04278510