MMsINC Database Search


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MMsINC code: MMs02010668

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1ccccc1C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C18H17BrN2O/c1-12-9-14-10-13(7-8-17(14)21(12)2)11-20-18(22)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7435 kcal/mol

Physical Properties
Molecular Weight: 357.251 g/mol	logS: -4.8866	SlogP: 4.80482	Reactive groups: 0

Topological Properties
Globularity: 0.0809416	Sterimol/B1: 2.96874	Sterimol/B2: 3.21651	Sterimol/B3: 5.1653
Sterimol/B4: 5.64216	Sterimol/L: 17.0447

Surface and Volume Properties
Accessible surface: 587.049	Positive charged surface: 315.163	Negative charged surface: 266.322	Volume: 312
Hydrophobic surface: 547.666	Hydrophilic surface: 39.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.