MMsINC Database Search


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MMsINC code: MMs00639034

Type: Neutral
Formula: C₂₀H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCC1

InChI:

InChI=1/C20H17BrN2O/c21-15-7-5-6-14(12-15)19-13-17(20(24)23-10-3-4-11-23)16-8-1-2-9-18(16)22-19/h1-2,5-9,12-13H,3-4,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8971 kcal/mol

Physical Properties
Molecular Weight: 381.273 g/mol	logS: -6.05151	SlogP: 4.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0580034	Sterimol/B1: 2.81169	Sterimol/B2: 3.27451	Sterimol/B3: 3.57071
Sterimol/B4: 11.5208	Sterimol/L: 14.0986

Surface and Volume Properties
Accessible surface: 587.199	Positive charged surface: 299.77	Negative charged surface: 277.335	Volume: 329.125
Hydrophobic surface: 539.185	Hydrophilic surface: 48.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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.