MMsINC Database Search


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MMsINC code: MMs00281667

Type: Neutral
Formula: C₁₄H₁₅BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NCC=C)cc1

InChI:

InChI=1/C14H15BrN2O2/c1-2-7-16-14(19)10-8-13(18)17(9-10)12-5-3-11(15)4-6-12/h2-6,10H,1,7-9H2,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0813 kcal/mol

Physical Properties
Molecular Weight: 323.19 g/mol	logS: -3.02741	SlogP: 2.1042	Reactive groups: 0

Topological Properties
Globularity: 0.0197818	Sterimol/B1: 2.74759	Sterimol/B2: 3.46902	Sterimol/B3: 3.73365
Sterimol/B4: 4.62224	Sterimol/L: 18.6556

Surface and Volume Properties
Accessible surface: 533.596	Positive charged surface: 272.899	Negative charged surface: 260.697	Volume: 271.125
Hydrophobic surface: 393.836	Hydrophilic surface: 139.76

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.