MMsINC Database Search


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MMsINC code: MMs00799537

Type: Ionized
Formula: C₁₇H₂₁BrNO₂+

SMILES:

Brc1cc(C[NH2+]Cc2ccc(OC)cc2)c(OCC)cc1

InChI:

InChI=1/C17H20BrNO2/c1-3-21-17-9-6-15(18)10-14(17)12-19-11-13-4-7-16(20-2)8-5-13/h4-10,19H,3,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3212 kcal/mol

Physical Properties
Molecular Weight: 351.264 g/mol	logS: -4.38725	SlogP: 3.6528	Reactive groups: 0

Topological Properties
Globularity: 0.0753407	Sterimol/B1: 2.56392	Sterimol/B2: 2.97853	Sterimol/B3: 4.12388
Sterimol/B4: 7.52482	Sterimol/L: 17.6156

Surface and Volume Properties
Accessible surface: 580.435	Positive charged surface: 365.07	Negative charged surface: 215.364	Volume: 319.75
Hydrophobic surface: 530.862	Hydrophilic surface: 49.573

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

search links for this molecule:

Parent related molecule:

MMs00799536
CHEMBRIDGE-ZINC04842248