MMsINC Database Search


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MMsINC code: MMs03820276

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1cccc(Cl)c1N1CCCC1

InChI:

InChI=1/C17H16BrClN2O/c18-13-6-3-5-12(11-13)17(22)20-15-8-4-7-14(19)16(15)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.544 kcal/mol

Physical Properties
Molecular Weight: 379.685 g/mol	logS: -5.65934	SlogP: 4.955	Reactive groups: 0

Topological Properties
Globularity: 0.0632633	Sterimol/B1: 3.14758	Sterimol/B2: 3.76713	Sterimol/B3: 5.75576
Sterimol/B4: 6.0019	Sterimol/L: 14.3797

Surface and Volume Properties
Accessible surface: 559.273	Positive charged surface: 279.403	Negative charged surface: 279.87	Volume: 312.625
Hydrophobic surface: 514.311	Hydrophilic surface: 44.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.