MMsINC Database Search


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MMsINC code: MMs02714698

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₃

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)C1NC(=O)NC(C)=C1COC

InChI:

InChI=1/C20H21BrN2O3/c1-13-18(12-25-2)19(23-20(24)22-13)15-5-9-17(10-6-15)26-11-14-3-7-16(21)8-4-14/h3-10,19H,11-12H2,1-2H3,(H2,22,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.252 kcal/mol

Physical Properties
Molecular Weight: 417.303 g/mol	logS: -5.1607	SlogP: 4.6643	Reactive groups: 0

Topological Properties
Globularity: 0.0853798	Sterimol/B1: 2.22916	Sterimol/B2: 5.51219	Sterimol/B3: 5.79363
Sterimol/B4: 5.85127	Sterimol/L: 18.9447

Surface and Volume Properties
Accessible surface: 660.042	Positive charged surface: 375.428	Negative charged surface: 284.614	Volume: 360.75
Hydrophobic surface: 544.028	Hydrophilic surface: 116.014

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