MMsINC Database Search


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MMsINC code: MMs03024887

Type: Neutral
Formula: C₁₂H₁₈BrN

SMILES:

BrC(CNCCCC)c1ccccc1

InChI:

InChI=1/C12H18BrN/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.14 kcal/mol

Physical Properties
Molecular Weight: 256.187 g/mol	logS: -3.26311	SlogP: 3.6078	Reactive groups: 0

Topological Properties
Globularity: 0.047544	Sterimol/B1: 3.05827	Sterimol/B2: 3.74649	Sterimol/B3: 3.91794
Sterimol/B4: 4.96653	Sterimol/L: 15.9007

Surface and Volume Properties
Accessible surface: 481.819	Positive charged surface: 292.929	Negative charged surface: 188.89	Volume: 238
Hydrophobic surface: 370.064	Hydrophilic surface: 111.755

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

MMs03024888
PUBCHEM-ZINC03622975