MMsINC Database Search


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MMsINC code: MMs01392854

Type: Neutral
Formula: C₁₅H₂₀BrNO

SMILES:

Brc1ccccc1C(=O)CN1CC(CC(C1)C)C

InChI:

InChI=1/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1081 kcal/mol

Physical Properties
Molecular Weight: 310.235 g/mol	logS: -3.83576	SlogP: 3.6097	Reactive groups: 0

Topological Properties
Globularity: 0.0952852	Sterimol/B1: 2.28766	Sterimol/B2: 2.56922	Sterimol/B3: 4.7526
Sterimol/B4: 6.43828	Sterimol/L: 14.3367

Surface and Volume Properties
Accessible surface: 507.86	Positive charged surface: 310.987	Negative charged surface: 196.872	Volume: 276.5
Hydrophobic surface: 455.8	Hydrophilic surface: 52.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01392855
ENAMINE-ZINC03356250