MMsINC Database Search


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MMsINC code: MMs00690956

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1cc(ccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H18BrNO/c22-20-13-7-12-19(14-20)21(24)23(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.491 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -6.05121	SlogP: 5.8245	Reactive groups: 0

Topological Properties
Globularity: 0.137628	Sterimol/B1: 2.97932	Sterimol/B2: 4.48205	Sterimol/B3: 4.97087
Sterimol/B4: 8.7013	Sterimol/L: 14.4691

Surface and Volume Properties
Accessible surface: 584.833	Positive charged surface: 266.075	Negative charged surface: 318.758	Volume: 341.125
Hydrophobic surface: 549.129	Hydrophilic surface: 35.704

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.