MMsINC Database Search


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MMsINC code: MMs00114856

Type: Neutral
Formula: C₁₄H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C14H18BrNO/c1-10-7-11(2)9-16(8-10)14(17)12-3-5-13(15)6-4-12/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4251 kcal/mol

Physical Properties
Molecular Weight: 296.208 g/mol	logS: -3.6731	SlogP: 3.5672	Reactive groups: 0

Topological Properties
Globularity: 0.171879	Sterimol/B1: 1.97024	Sterimol/B2: 2.77736	Sterimol/B3: 4.34618
Sterimol/B4: 6.98361	Sterimol/L: 13.4023

Surface and Volume Properties
Accessible surface: 479.925	Positive charged surface: 264.765	Negative charged surface: 215.16	Volume: 261
Hydrophobic surface: 410.473	Hydrophilic surface: 69.452

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

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.