MMsINC Database Search


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MMsINC code: MMs02942872

Type: Ionized
Formula: C₁₈H₂₂BrN₂O₃+

SMILES:

Brc1cc(C[NH+](CC)CC)c(OCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H21BrN2O3/c1-3-20(4-2)12-15-11-16(19)7-10-18(15)24-13-14-5-8-17(9-6-14)21(22)23/h5-11H,3-4,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2286 kcal/mol

Physical Properties
Molecular Weight: 394.289 g/mol	logS: -5.58526	SlogP: 3.8938	Reactive groups: 0

Topological Properties
Globularity: 0.140091	Sterimol/B1: 2.29679	Sterimol/B2: 2.79776	Sterimol/B3: 4.59751
Sterimol/B4: 8.32075	Sterimol/L: 16.7343

Surface and Volume Properties
Accessible surface: 591.631	Positive charged surface: 305.622	Negative charged surface: 286.009	Volume: 349.25
Hydrophobic surface: 457.571	Hydrophilic surface: 134.06

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

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Parent related molecule:

MMs02942871
PUBCHEM-ZINC02858785