MMsINC Database Search


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MMsINC code: MMs00663010

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H16BrClN2O/c18-14-3-1-13(2-4-14)17(22)21-11-9-20(10-12-21)16-7-5-15(19)6-8-16/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.536 kcal/mol

Physical Properties
Molecular Weight: 379.685 g/mol	logS: -5.12029	SlogP: 4.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0797878	Sterimol/B1: 2.60209	Sterimol/B2: 3.7949	Sterimol/B3: 4.83338
Sterimol/B4: 5.32979	Sterimol/L: 17.9049

Surface and Volume Properties
Accessible surface: 571.451	Positive charged surface: 265.872	Negative charged surface: 305.58	Volume: 312.125
Hydrophobic surface: 525.446	Hydrophilic surface: 46.005

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.