MMsINC Database Search


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MMsINC code: MMs02953299

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C18H15BrN2O3/c19-12-5-3-6-13(11-12)20-16(22)9-4-10-21-17(23)14-7-1-2-8-15(14)18(21)24/h1-3,5-8,11H,4,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.871 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.10524	SlogP: 3.464	Reactive groups: 0

Topological Properties
Globularity: 0.0528908	Sterimol/B1: 3.08054	Sterimol/B2: 3.51609	Sterimol/B3: 5.10073
Sterimol/B4: 5.16467	Sterimol/L: 19.503

Surface and Volume Properties
Accessible surface: 611.788	Positive charged surface: 301.766	Negative charged surface: 310.023	Volume: 320
Hydrophobic surface: 493.296	Hydrophilic surface: 118.492

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.