MMsINC Database Search


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MMsINC code: MMs01665706

Type: Neutral
Formula: C₂₁H₂₃BrNO₃+

SMILES:

Brc1cc2c(cc1)c(C[NH+](Cc1cccc(OC)c1OC)C)c(O)cc2

InChI:

InChI=1/C21H22BrNO3/c1-23(12-15-5-4-6-20(25-2)21(15)26-3)13-18-17-9-8-16(22)11-14(17)7-10-19(18)24/h4-11,24H,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3996 kcal/mol

Physical Properties
Molecular Weight: 417.323 g/mol	logS: -5.70692	SlogP: 4.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0529573	Sterimol/B1: 2.36894	Sterimol/B2: 4.63957	Sterimol/B3: 4.82377
Sterimol/B4: 5.5623	Sterimol/L: 19.084

Surface and Volume Properties
Accessible surface: 649.12	Positive charged surface: 415.46	Negative charged surface: 223.083	Volume: 375.5
Hydrophobic surface: 595.729	Hydrophilic surface: 53.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01665707
ENAMINE-ZINC06509328