MMsINC Database Search


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MMsINC code: MMs00498057

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ccccc2C)ccc1

InChI:

InChI=1/C19H22ClN3O/c1-15-5-2-3-8-18(15)23-11-9-22(10-12-23)14-19(24)21-17-7-4-6-16(20)13-17/h2-8,13H,9-12,14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.513 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -4.22582	SlogP: 1.99202	Reactive groups: 0

Topological Properties
Globularity: 0.0737116	Sterimol/B1: 2.38619	Sterimol/B2: 4.34978	Sterimol/B3: 4.60485
Sterimol/B4: 6.36828	Sterimol/L: 19.1161

Surface and Volume Properties
Accessible surface: 617.696	Positive charged surface: 373.879	Negative charged surface: 243.817	Volume: 342
Hydrophobic surface: 549.523	Hydrophilic surface: 68.173

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

MMs00498056
CHEMBLOCK-ZINC00104845