MMsINC Database Search


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MMsINC code: MMs02441428

Type: Ionized
Formula: C₁₅H₂₁BrNO+

SMILES:

BrC(O)C1[NH+](C1c1ccccc1)C1CCCCC1

InChI:

InChI=1/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2/p+1/t13-,14+,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5448 kcal/mol

Physical Properties
Molecular Weight: 311.243 g/mol	logS: -3.62364	SlogP: 2.5562	Reactive groups: 1

Topological Properties
Globularity: 0.229633	Sterimol/B1: 2.58273	Sterimol/B2: 3.22004	Sterimol/B3: 4.04657
Sterimol/B4: 8.28315	Sterimol/L: 11.6591

Surface and Volume Properties
Accessible surface: 505.263	Positive charged surface: 311.362	Negative charged surface: 193.901	Volume: 282.625
Hydrophobic surface: 384.584	Hydrophilic surface: 120.679

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

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:

MMs02441427
NCID-ZINC05105138