MMsINC Database Search


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MMsINC code: MMs01051012

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC(=O)CN2Cc3c(cccc3)C2=O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.15 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.79471	SlogP: 3.61842	Reactive groups: 0

Topological Properties
Globularity: 0.0716196	Sterimol/B1: 3.42424	Sterimol/B2: 3.72839	Sterimol/B3: 4.41938
Sterimol/B4: 5.24342	Sterimol/L: 16.9158

Surface and Volume Properties
Accessible surface: 562.244	Positive charged surface: 296.083	Negative charged surface: 266.161	Volume: 301.375
Hydrophobic surface: 475.791	Hydrophilic surface: 86.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.