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MMsINC code: MMs03063715

Type: Neutral
Formula: C₁₉H₁₉BrN₂O

SMILES:

Brc1ccccc1C1NCCc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C19H19BrN2O/c1-2-23-12-7-8-17-15(11-12)13-9-10-21-18(19(13)22-17)14-5-3-4-6-16(14)20/h3-8,11,18,21-22H,2,9-10H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1914 kcal/mol

Physical Properties
Molecular Weight: 371.278 g/mol	logS: -4.98795	SlogP: 4.65967	Reactive groups: 0

Topological Properties
Globularity: 0.0697431	Sterimol/B1: 3.64802	Sterimol/B2: 4.40299	Sterimol/B3: 5.41047
Sterimol/B4: 5.83101	Sterimol/L: 16.4575

Surface and Volume Properties
Accessible surface: 576.215	Positive charged surface: 329.149	Negative charged surface: 241.53	Volume: 323.625
Hydrophobic surface: 524.383	Hydrophilic surface: 51.832

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

MMs03063716
PUBCHEM-ZINC03736175