MMsINC Database Search


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MMsINC code: MMs00911192

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1cc2c(N(Cc3ccccc3)C(=O)C2NC(=O)C)cc1

InChI:

InChI=1/C17H15BrN2O2/c1-11(21)19-16-14-9-13(18)7-8-15(14)20(17(16)22)10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7271 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.6416	SlogP: 3.535	Reactive groups: 0

Topological Properties
Globularity: 0.0916844	Sterimol/B1: 2.77452	Sterimol/B2: 3.48058	Sterimol/B3: 3.5527
Sterimol/B4: 9.15104	Sterimol/L: 14.3608

Surface and Volume Properties
Accessible surface: 548.521	Positive charged surface: 267.468	Negative charged surface: 281.053	Volume: 301.375
Hydrophobic surface: 467.057	Hydrophilic surface: 81.464

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.