MMsINC Database Search


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MMsINC code: MMs00888482

Type: Neutral
Formula: C₂₃H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1cccc(C)c1C

InChI:

InChI=1/C23H22Br2N2O/c1-14-4-3-5-21(15(14)2)26-12-18(28)13-27-22-8-6-16(24)10-19(22)20-11-17(25)7-9-23(20)27/h3-11,18,26,28H,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2136 kcal/mol

Physical Properties
Molecular Weight: 502.25 g/mol	logS: -7.6189	SlogP: 6.67574	Reactive groups: 0

Topological Properties
Globularity: 0.0887213	Sterimol/B1: 2.81105	Sterimol/B2: 5.88423	Sterimol/B3: 6.30949
Sterimol/B4: 6.67101	Sterimol/L: 18.1341

Surface and Volume Properties
Accessible surface: 711.164	Positive charged surface: 306.819	Negative charged surface: 392.721	Volume: 411
Hydrophobic surface: 676.253	Hydrophilic surface: 34.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.