MMsINC Database Search


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MMsINC code: MMs00773621

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1cc(CNCc2ncccc2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H19BrN2O/c21-18-9-10-20(24-15-16-6-2-1-3-7-16)17(12-18)13-22-14-19-8-4-5-11-23-19/h1-12,22H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5693 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -4.69673	SlogP: 5.5121	Reactive groups: 0

Topological Properties
Globularity: 0.135805	Sterimol/B1: 2.53183	Sterimol/B2: 3.17147	Sterimol/B3: 3.75399
Sterimol/B4: 12.6638	Sterimol/L: 13.862

Surface and Volume Properties
Accessible surface: 639.241	Positive charged surface: 352.586	Negative charged surface: 286.655	Volume: 345.5
Hydrophobic surface: 606.882	Hydrophilic surface: 32.359

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00773622
CHEMBRIDGE-ZINC04622045