MMsINC Database Search


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MMsINC code: MMs00647297

Type: Neutral
Formula: C₁₈H₂₂BrN₃O

SMILES:

Brc1c(n(nc1C)CC(O)Cn1c2c(cccc2)c(C)c1C)C

InChI:

InChI=1/C18H22BrN3O/c1-11-13(3)21(17-8-6-5-7-16(11)17)9-15(23)10-22-14(4)18(19)12(2)20-22/h5-8,15,23H,9-10H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.45 kcal/mol

Physical Properties
Molecular Weight: 376.298 g/mol	logS: -3.68167	SlogP: 4.42788	Reactive groups: 0

Topological Properties
Globularity: 0.102342	Sterimol/B1: 2.7996	Sterimol/B2: 2.9541	Sterimol/B3: 4.69849
Sterimol/B4: 7.6409	Sterimol/L: 15.0166

Surface and Volume Properties
Accessible surface: 596.195	Positive charged surface: 323.156	Negative charged surface: 267.233	Volume: 338.875
Hydrophobic surface: 551.877	Hydrophilic surface: 44.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.