MMsINC Database Search


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MMsINC code: MMs02020802

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O

SMILES:

Brc1cc(C(=O)NCc2cc3cc([nH]c3cc2)C)c(Cl)cc1

InChI:

InChI=1/C17H14BrClN2O/c1-10-6-12-7-11(2-5-16(12)21-10)9-20-17(22)14-8-13(18)3-4-15(14)19/h2-8,21H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5383 kcal/mol

Physical Properties
Molecular Weight: 377.669 g/mol	logS: -5.72688	SlogP: 5.08862	Reactive groups: 0

Topological Properties
Globularity: 0.0689487	Sterimol/B1: 3.11292	Sterimol/B2: 4.49531	Sterimol/B3: 4.84562
Sterimol/B4: 5.72661	Sterimol/L: 17.0962

Surface and Volume Properties
Accessible surface: 591.98	Positive charged surface: 262.926	Negative charged surface: 323.49	Volume: 310.625
Hydrophobic surface: 524.707	Hydrophilic surface: 67.273

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.