MMsINC Database Search


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MMsINC code: MMs01633410

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(C(=O)Nc2ccc(cc2)C(=O)C)C)cc1C

InChI:

InChI=1/C18H19BrN2O2/c1-11-10-16(8-9-17(11)19)20-12(2)18(23)21-15-6-4-14(5-7-15)13(3)22/h4-10,12,20H,1-3H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.228 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.06811	SlogP: 4.39922	Reactive groups: 0

Topological Properties
Globularity: 0.0333987	Sterimol/B1: 2.37739	Sterimol/B2: 2.83552	Sterimol/B3: 4.3178
Sterimol/B4: 6.27257	Sterimol/L: 19.3729

Surface and Volume Properties
Accessible surface: 602.071	Positive charged surface: 306.041	Negative charged surface: 296.03	Volume: 327.125
Hydrophobic surface: 494.49	Hydrophilic surface: 107.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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.