MMsINC Database Search


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MMsINC code: MMs02911440

Type: Neutral
Formula: C₂₄H₂₄BrNO

SMILES:

Brc1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)c(C)c1C

InChI:

InChI=1/C24H24BrNO/c1-17-18(2)22(14-23(25)19(17)3)24(27)26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-14H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.99 kcal/mol

Physical Properties
Molecular Weight: 422.366 g/mol	logS: -7.15952	SlogP: 6.74976	Reactive groups: 0

Topological Properties
Globularity: 0.183487	Sterimol/B1: 3.59028	Sterimol/B2: 3.96212	Sterimol/B3: 6.3903
Sterimol/B4: 7.99811	Sterimol/L: 14.5179

Surface and Volume Properties
Accessible surface: 632.17	Positive charged surface: 316.981	Negative charged surface: 315.189	Volume: 392.125
Hydrophobic surface: 604.395	Hydrophilic surface: 27.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.