MMsINC Database Search


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MMsINC code: MMs02757160

Type: Neutral
Formula: C₁₈H₁₅BrN₂O

SMILES:

Brc1cc2c(n(cc2C#N)CCOc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H15BrN2O/c1-13-2-5-16(6-3-13)22-9-8-21-12-14(11-20)17-10-15(19)4-7-18(17)21/h2-7,10,12H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4598 kcal/mol

Physical Properties
Molecular Weight: 355.235 g/mol	logS: -5.32875	SlogP: 4.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0934527	Sterimol/B1: 3.04535	Sterimol/B2: 4.92621	Sterimol/B3: 5.08208
Sterimol/B4: 5.57679	Sterimol/L: 16.7581

Surface and Volume Properties
Accessible surface: 588.439	Positive charged surface: 280.919	Negative charged surface: 301.486	Volume: 310.75
Hydrophobic surface: 491.488	Hydrophilic surface: 96.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.