MMsINC Database Search


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MMsINC code: MMs03057872

Type: Neutral
Formula: C₁₉H₂₃BrN₂O

SMILES:

Brc1ccccc1C(N1CCNCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H23BrN2O/c1-2-23-16-9-7-15(8-10-16)19(22-13-11-21-12-14-22)17-5-3-4-6-18(17)20/h3-10,19,21H,2,11-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.097 kcal/mol

Physical Properties
Molecular Weight: 375.31 g/mol	logS: -4.40799	SlogP: 3.9379	Reactive groups: 0

Topological Properties
Globularity: 0.155767	Sterimol/B1: 3.629	Sterimol/B2: 5.51605	Sterimol/B3: 5.56208
Sterimol/B4: 6.4894	Sterimol/L: 14.8558

Surface and Volume Properties
Accessible surface: 584.393	Positive charged surface: 386.184	Negative charged surface: 198.209	Volume: 337.5
Hydrophobic surface: 521.943	Hydrophilic surface: 62.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03057873
PUBCHEM-ZINC03725556