MMsINC Database Search


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MMsINC code: MMs02937283

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₂

SMILES:

Brc1cc(ccc1OCC(=O)Nc1ncccc1C)C(C)(C)C

InChI:

InChI=1/C18H21BrN2O2/c1-12-6-5-9-20-17(12)21-16(22)11-23-15-8-7-13(10-14(15)19)18(2,3)4/h5-10H,11H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2928 kcal/mol

Physical Properties
Molecular Weight: 377.282 g/mol	logS: -5.75525	SlogP: 4.46752	Reactive groups: 0

Topological Properties
Globularity: 0.0211486	Sterimol/B1: 1.984	Sterimol/B2: 3.61982	Sterimol/B3: 3.62802
Sterimol/B4: 7.96497	Sterimol/L: 18.5472

Surface and Volume Properties
Accessible surface: 615.092	Positive charged surface: 361.105	Negative charged surface: 253.987	Volume: 333.625
Hydrophobic surface: 509.995	Hydrophilic surface: 105.097

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: no related molecules available.