MMsINC Database Search


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MMsINC code: MMs00547163

Type: Ionized
Formula: C₁₉H₂₂BrN₂O+

SMILES:

Brc1ccc(cc1)C(=O)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H21BrN2O/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9972 kcal/mol

Physical Properties
Molecular Weight: 374.302 g/mol	logS: -4.46831	SlogP: 2.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0683772	Sterimol/B1: 2.62082	Sterimol/B2: 3.16631	Sterimol/B3: 4.56778
Sterimol/B4: 6.40232	Sterimol/L: 19.201

Surface and Volume Properties
Accessible surface: 620.858	Positive charged surface: 363.91	Negative charged surface: 256.948	Volume: 340.375
Hydrophobic surface: 570.908	Hydrophilic surface: 49.95

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:

MMs00547162
CHEMBLOCK-ZINC04301485