MMsINC Database Search


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MMsINC code: MMs00714559

Type: Neutral
Formula: C₁₃H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)N(CCCC)CC

InChI:

InChI=1/C13H18BrNO/c1-3-5-10-15(4-2)13(16)11-6-8-12(14)9-7-11/h6-9H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2653 kcal/mol

Physical Properties
Molecular Weight: 284.197 g/mol	logS: -3.88682	SlogP: 3.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0604651	Sterimol/B1: 2.50774	Sterimol/B2: 3.43458	Sterimol/B3: 3.97087
Sterimol/B4: 5.73889	Sterimol/L: 16.0204

Surface and Volume Properties
Accessible surface: 488.69	Positive charged surface: 268.8	Negative charged surface: 219.89	Volume: 254.25
Hydrophobic surface: 419.589	Hydrophilic surface: 69.101

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

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Ions/Tautomers related molecules: no related molecules available.