MMsINC Database Search


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MMsINC code: MMs01252197

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(ccc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C18H15BrN2O3/c1-11-6-7-15(14(19)10-11)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8265 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.37739	SlogP: 3.38232	Reactive groups: 0

Topological Properties
Globularity: 0.0325909	Sterimol/B1: 3.4194	Sterimol/B2: 3.47982	Sterimol/B3: 3.77732
Sterimol/B4: 5.62612	Sterimol/L: 19.054

Surface and Volume Properties
Accessible surface: 598.946	Positive charged surface: 295.95	Negative charged surface: 302.996	Volume: 320.125
Hydrophobic surface: 492.055	Hydrophilic surface: 106.891

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.