MMsINC Database Search


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MMsINC code: MMs01050466

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C(N2Cc3c(cccc3)C2=O)CC(C)C)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)11-18(19(24)22-16-9-7-15(21)8-10-16)23-12-14-5-3-4-6-17(14)20(23)25/h3-10,13,18H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7296 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -6.19366	SlogP: 4.7247	Reactive groups: 0

Topological Properties
Globularity: 0.114307	Sterimol/B1: 2.16027	Sterimol/B2: 2.93967	Sterimol/B3: 4.79549
Sterimol/B4: 8.97044	Sterimol/L: 17.0711

Surface and Volume Properties
Accessible surface: 626.317	Positive charged surface: 326.335	Negative charged surface: 299.982	Volume: 352.375
Hydrophobic surface: 537.315	Hydrophilic surface: 89.002

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.