MMsINC Database Search


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MMsINC code: MMs00700882

Type: Neutral
Formula: C₂₁H₁₇BrN₂O

SMILES:

Brc1ccccc1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H17BrN2O/c1-2-24-19-10-6-4-7-15(19)17-13-14(11-12-20(17)24)23-21(25)16-8-3-5-9-18(16)22/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8022 kcal/mol

Physical Properties
Molecular Weight: 393.284 g/mol	logS: -6.80306	SlogP: 6.0956	Reactive groups: 0

Topological Properties
Globularity: 0.0213212	Sterimol/B1: 2.12972	Sterimol/B2: 2.31222	Sterimol/B3: 4.19061
Sterimol/B4: 8.19683	Sterimol/L: 16.818

Surface and Volume Properties
Accessible surface: 602.743	Positive charged surface: 298.632	Negative charged surface: 292.579	Volume: 341.75
Hydrophobic surface: 555.648	Hydrophilic surface: 47.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.