MMsINC Database Search


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MMsINC code: MMs00100556

Type: Ionized
Formula: C₁₉H₂₅ClN₂O+2

SMILES:

Clc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1OC

InChI:

InChI=1/C19H23ClN2O/c1-23-19-5-3-2-4-17(19)15-22-12-10-21(11-13-22)14-16-6-8-18(20)9-7-16/h2-9H,10-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.047 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -3.80685	SlogP: 1.365	Reactive groups: 0

Topological Properties
Globularity: 0.119059	Sterimol/B1: 2.31032	Sterimol/B2: 2.51681	Sterimol/B3: 5.45775
Sterimol/B4: 7.67601	Sterimol/L: 16.4433

Surface and Volume Properties
Accessible surface: 609.448	Positive charged surface: 415.023	Negative charged surface: 194.425	Volume: 340.625
Hydrophobic surface: 568.303	Hydrophilic surface: 41.145

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

MMs00100555
ASINEX-ZINC00255480