MMsINC Database Search


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MMsINC code: MMs00636971

Type: Neutral
Formula: C₁₉H₂₀BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H20BrNO/c20-18-8-6-17(7-9-18)19(22)21-12-10-16(11-13-21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3676 kcal/mol

Physical Properties
Molecular Weight: 358.279 g/mol	logS: -5.28694	SlogP: 4.54397	Reactive groups: 0

Topological Properties
Globularity: 0.0606109	Sterimol/B1: 3.19717	Sterimol/B2: 3.98476	Sterimol/B3: 4.0117
Sterimol/B4: 4.12218	Sterimol/L: 18.3955

Surface and Volume Properties
Accessible surface: 572.662	Positive charged surface: 307.597	Negative charged surface: 265.065	Volume: 320.625
Hydrophobic surface: 539.912	Hydrophilic surface: 32.75

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.