MMsINC Database Search


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MMsINC code: MMs00094728

Type: Ionized
Formula: C₁₄H₂₁BrNO₂+

SMILES:

Brc1cc(OC)c(OC)cc1C[NH2+]C1CCCC1

InChI:

InChI=1/C14H20BrNO2/c1-17-13-7-10(12(15)8-14(13)18-2)9-16-11-5-3-4-6-11/h7-8,11,16H,3-6,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6193 kcal/mol

Physical Properties
Molecular Weight: 315.231 g/mol	logS: -3.24806	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0497309	Sterimol/B1: 2.21815	Sterimol/B2: 3.03742	Sterimol/B3: 3.72021
Sterimol/B4: 8.49381	Sterimol/L: 15.3586

Surface and Volume Properties
Accessible surface: 537.358	Positive charged surface: 396.344	Negative charged surface: 141.014	Volume: 281.5
Hydrophobic surface: 506.36	Hydrophilic surface: 30.998

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:

MMs00094727
ASINEX-ZINC00228101