MMsINC Database Search


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MMsINC code: MMs02930402

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O

SMILES:

Brc1ccccc1CN1CCN(CC1)C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H18BrClN2O/c19-17-4-2-1-3-15(17)13-21-9-11-22(12-10-21)18(23)14-5-7-16(20)8-6-14/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.146 kcal/mol

Physical Properties
Molecular Weight: 393.712 g/mol	logS: -5.06433	SlogP: 4.3269	Reactive groups: 0

Topological Properties
Globularity: 0.068551	Sterimol/B1: 3.08405	Sterimol/B2: 3.30435	Sterimol/B3: 3.90051
Sterimol/B4: 6.03582	Sterimol/L: 17.9664

Surface and Volume Properties
Accessible surface: 577.668	Positive charged surface: 294.286	Negative charged surface: 283.382	Volume: 332.375
Hydrophobic surface: 538.648	Hydrophilic surface: 39.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02930403
PUBCHEM-ZINC02800659