MMsINC Database Search


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MMsINC code: MMs03521115

Type: Neutral
Formula: C₁₄H₁₈BrN₂O₂+

SMILES:

Brc1cc2[nH]cc(c2cc1)CC([N+](C)(C)C)C(O)=O

InChI:

InChI=1/C14H17BrN2O2/c1-17(2,3)13(14(18)19)6-9-8-16-12-7-10(15)4-5-11(9)12/h4-5,7-8,13,16H,6H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3728 kcal/mol

Physical Properties
Molecular Weight: 326.214 g/mol	logS: -2.56355	SlogP: 2.63227	Reactive groups: 0

Topological Properties
Globularity: 0.121639	Sterimol/B1: 2.60111	Sterimol/B2: 3.11967	Sterimol/B3: 3.88547
Sterimol/B4: 6.19746	Sterimol/L: 14.2682

Surface and Volume Properties
Accessible surface: 495.813	Positive charged surface: 299.568	Negative charged surface: 192.23	Volume: 272.5
Hydrophobic surface: 345.865	Hydrophilic surface: 149.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.