MMsINC Database Search


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MMsINC code: MMs01352708

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1ccc(\N=C/2\c3c(N(C(C)C)C\2=O)cccc3)cc1C

InChI:

InChI=1/C18H17BrN2O/c1-11(2)21-16-7-5-4-6-14(16)17(18(21)22)20-13-8-9-15(19)12(3)10-13/h4-11H,1-3H3/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6295 kcal/mol

Physical Properties
Molecular Weight: 357.251 g/mol	logS: -5.75864	SlogP: 4.63332	Reactive groups: 0

Topological Properties
Globularity: 0.0842294	Sterimol/B1: 3.01459	Sterimol/B2: 4.25655	Sterimol/B3: 4.93011
Sterimol/B4: 6.11547	Sterimol/L: 14.8568

Surface and Volume Properties
Accessible surface: 558.872	Positive charged surface: 291.648	Negative charged surface: 267.224	Volume: 309.75
Hydrophobic surface: 496.972	Hydrophilic surface: 61.9

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.