MMsINC Database Search


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MMsINC code: MMs02010669

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C18H17BrN2O/c1-12-8-15-9-13(6-7-17(15)21(12)2)11-20-18(22)14-4-3-5-16(19)10-14/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)=49.7788 kcal/mol

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

Topological Properties
Globularity: 0.0817187	Sterimol/B1: 2.96054	Sterimol/B2: 4.57255	Sterimol/B3: 5.19196
Sterimol/B4: 5.68399	Sterimol/L: 17.0475

Surface and Volume Properties
Accessible surface: 596.775	Positive charged surface: 305.5	Negative charged surface: 285.711	Volume: 314.5
Hydrophobic surface: 543.193	Hydrophilic surface: 53.582

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.