MMsINC Database Search


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MMsINC code: MMs02717119

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)14-7-9-16(10-8-14)23-12-15(11-19(23)24)20(25)22-18-6-4-3-5-17(18)21/h3-10,13,15H,11-12H2,1-2H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0755 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.8594	SlogP: 4.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0567914	Sterimol/B1: 2.92345	Sterimol/B2: 3.63584	Sterimol/B3: 4.23485
Sterimol/B4: 7.42267	Sterimol/L: 18.4381

Surface and Volume Properties
Accessible surface: 629.291	Positive charged surface: 341.76	Negative charged surface: 287.531	Volume: 350.125
Hydrophobic surface: 533.381	Hydrophilic surface: 95.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.