MMsINC Database Search


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MMsINC code: MMs01615762

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1cc(ccc1NC(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H17BrN2O/c1-12-6-8-17(15(19)10-12)21-18(22)9-7-13-11-20-16-5-3-2-4-14(13)16/h2-6,8,10-11,20H,7,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3814 kcal/mol

Physical Properties
Molecular Weight: 357.251 g/mol	logS: -5.15247	SlogP: 4.81009	Reactive groups: 0

Topological Properties
Globularity: 0.0486691	Sterimol/B1: 2.92836	Sterimol/B2: 4.10451	Sterimol/B3: 5.05087
Sterimol/B4: 5.26781	Sterimol/L: 17.9139

Surface and Volume Properties
Accessible surface: 585.176	Positive charged surface: 305.817	Negative charged surface: 275.257	Volume: 311.125
Hydrophobic surface: 506.353	Hydrophilic surface: 78.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.