MMsINC Database Search


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MMsINC code: MMs03072763

Type: Neutral
Formula: C₂₁H₂₄BrNO₃

SMILES:

Brc1ccccc1C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H24BrNO3/c1-2-26-17-9-7-15(8-10-17)20(18-5-3-4-6-19(18)22)23-13-11-16(12-14-23)21(24)25/h3-10,16,20H,2,11-14H2,1H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9574 kcal/mol

Physical Properties
Molecular Weight: 418.331 g/mol	logS: -4.79691	SlogP: 4.8293	Reactive groups: 0

Topological Properties
Globularity: 0.138811	Sterimol/B1: 3.56787	Sterimol/B2: 4.67404	Sterimol/B3: 5.34182
Sterimol/B4: 8.7259	Sterimol/L: 15.4803

Surface and Volume Properties
Accessible surface: 627.288	Positive charged surface: 382.752	Negative charged surface: 244.536	Volume: 365.875
Hydrophobic surface: 505.194	Hydrophilic surface: 122.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.