MMsINC Database Search


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MMsINC code: MMs01521883

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C19H17BrN2O3/c1-12-8-9-16(15(20)11-12)21-17(23)7-4-10-22-18(24)13-5-2-3-6-14(13)19(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0285 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.57916	SlogP: 3.77242	Reactive groups: 0

Topological Properties
Globularity: 0.0411402	Sterimol/B1: 2.49194	Sterimol/B2: 3.8182	Sterimol/B3: 4.37531
Sterimol/B4: 7.06281	Sterimol/L: 18.9448

Surface and Volume Properties
Accessible surface: 631.97	Positive charged surface: 326.669	Negative charged surface: 305.301	Volume: 338.375
Hydrophobic surface: 523.736	Hydrophilic surface: 108.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.