MMsINC Database Search


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MMsINC code: MMs01590735

Type: Neutral
Formula: C₂₁H₂₀BrNO₃

SMILES:

Brc1cc(ccc1)\C=C\C(=O)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C21H20BrNO3/c22-18-5-3-4-16(14-18)6-11-20(24)17-7-9-19(10-8-17)26-15-21(25)23-12-1-2-13-23/h3-11,14H,1-2,12-13,15H2/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7519 kcal/mol

Physical Properties
Molecular Weight: 414.299 g/mol	logS: -5.72324	SlogP: 4.3464	Reactive groups: 1

Topological Properties
Globularity: 0.00715081	Sterimol/B1: 2.63948	Sterimol/B2: 3.03342	Sterimol/B3: 5.06256
Sterimol/B4: 7.25457	Sterimol/L: 20.3665

Surface and Volume Properties
Accessible surface: 679.338	Positive charged surface: 352.385	Negative charged surface: 326.954	Volume: 363.375
Hydrophobic surface: 597.71	Hydrophilic surface: 81.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.