MMsINC Database Search


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MMsINC code: MMs02334673

Type: Ionized
Formula: C₁₉H₂₃BrNO+

SMILES:

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

InChI:

InChI=1/C19H22BrNO/c1-2-3-13-21(14-16-7-5-4-6-8-16)15-19(22)17-9-11-18(20)12-10-17/h4-12H,2-3,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.401 kcal/mol

Physical Properties
Molecular Weight: 361.303 g/mol	logS: -5.46578	SlogP: 3.7834	Reactive groups: 0

Topological Properties
Globularity: 0.125536	Sterimol/B1: 2.29908	Sterimol/B2: 2.63862	Sterimol/B3: 4.88933
Sterimol/B4: 9.57049	Sterimol/L: 17.001

Surface and Volume Properties
Accessible surface: 627.724	Positive charged surface: 349.821	Negative charged surface: 277.903	Volume: 340.625
Hydrophobic surface: 578.477	Hydrophilic surface: 49.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02334672
NCID-ZINC01706295