MMsINC Database Search


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MMsINC code: MMs00658783

Type: Neutral
Formula: C₂₃H₁₈BrN₃O

SMILES:

Brc1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H18BrN3O/c1-15-7-8-21-19(10-15)20(23(28)26-14-16-4-3-9-25-13-16)12-22(27-21)17-5-2-6-18(24)11-17/h2-13H,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6 kcal/mol

Physical Properties
Molecular Weight: 432.321 g/mol	logS: -6.5888	SlogP: 5.56412	Reactive groups: 0

Topological Properties
Globularity: 0.0364671	Sterimol/B1: 2.10317	Sterimol/B2: 3.47621	Sterimol/B3: 3.74013
Sterimol/B4: 12.2886	Sterimol/L: 16.2807

Surface and Volume Properties
Accessible surface: 682.951	Positive charged surface: 356.31	Negative charged surface: 315.738	Volume: 376.125
Hydrophobic surface: 611.541	Hydrophilic surface: 71.41

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.