MMsINC Database Search


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MMsINC code: MMs01463978

Type: Neutral
Formula: C₁₈H₂₀BrN₃O

SMILES:

Brc1cc(cnc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H20BrN3O/c19-16-10-15(11-20-12-16)18(23)21-17-6-8-22(9-7-17)13-14-4-2-1-3-5-14/h1-5,10-12,17H,6-9,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3289 kcal/mol

Physical Properties
Molecular Weight: 374.282 g/mol	logS: -3.58143	SlogP: 3.5049	Reactive groups: 0

Topological Properties
Globularity: 0.0772425	Sterimol/B1: 2.48367	Sterimol/B2: 3.21213	Sterimol/B3: 4.3335
Sterimol/B4: 6.55097	Sterimol/L: 18.13

Surface and Volume Properties
Accessible surface: 605.286	Positive charged surface: 363.169	Negative charged surface: 242.117	Volume: 327.75
Hydrophobic surface: 545.846	Hydrophilic surface: 59.44

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

MMs01463979
ENAMINE-ZINC03477107