MMsINC Database Search


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MMsINC code: MMs00651584

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1cc(C(=O)N2CCN(CC2)c2ccccc2)c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.676 kcal/mol

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

Topological Properties
Globularity: 0.104937	Sterimol/B1: 3.51281	Sterimol/B2: 4.04834	Sterimol/B3: 4.60911
Sterimol/B4: 5.42537	Sterimol/L: 15.1959

Surface and Volume Properties
Accessible surface: 558.911	Positive charged surface: 267.228	Negative charged surface: 291.683	Volume: 312.25
Hydrophobic surface: 520.08	Hydrophilic surface: 38.831

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.