MMsINC Database Search


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MMsINC code: MMs02230154

Type: Neutral
Formula: C₁₇H₁₆Br₂N₂O

SMILES:

Brc1cc(Br)cc(CN(Cc2c3c([nH]c2)cccc3)C)c1O

InChI:

InChI=1/C17H16Br2N2O/c1-21(9-11-6-13(18)7-15(19)17(11)22)10-12-8-20-16-5-3-2-4-14(12)16/h2-8,20,22H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8592 kcal/mol

Physical Properties
Molecular Weight: 424.136 g/mol	logS: -5.13296	SlogP: 5.5633	Reactive groups: 0

Topological Properties
Globularity: 0.108366	Sterimol/B1: 2.97861	Sterimol/B2: 3.96801	Sterimol/B3: 4.25001
Sterimol/B4: 7.83969	Sterimol/L: 14.7628

Surface and Volume Properties
Accessible surface: 578.585	Positive charged surface: 269.229	Negative charged surface: 305.334	Volume: 328
Hydrophobic surface: 498.685	Hydrophilic surface: 79.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02230155
NCID-ZINC01569519