MMsINC Database Search


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MMsINC code: MMs00921774

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1onc(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H15BrN2O2/c1-12(13-5-3-2-4-6-13)20-18(22)16-11-17(23-21-16)14-7-9-15(19)10-8-14/h2-12H,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6506 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.91096	SlogP: 4.6906	Reactive groups: 0

Topological Properties
Globularity: 0.033328	Sterimol/B1: 2.18913	Sterimol/B2: 2.29331	Sterimol/B3: 4.92518
Sterimol/B4: 6.26615	Sterimol/L: 19.5734

Surface and Volume Properties
Accessible surface: 600.479	Positive charged surface: 266.757	Negative charged surface: 333.722	Volume: 315.625
Hydrophobic surface: 510.185	Hydrophilic surface: 90.294

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.