MMsINC Database Search


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MMsINC code: MMs01106646

Type: Neutral
Formula: C₂₀H₂₂BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C20H22BrN3O2/c1-2-19(25)24-13-11-23(12-14-24)18-9-7-17(8-10-18)22-20(26)15-3-5-16(21)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.436 kcal/mol

Physical Properties
Molecular Weight: 416.319 g/mol	logS: -4.79722	SlogP: 3.76	Reactive groups: 0

Topological Properties
Globularity: 0.0309229	Sterimol/B1: 2.3413	Sterimol/B2: 3.82492	Sterimol/B3: 4.0402
Sterimol/B4: 5.03008	Sterimol/L: 22.3545

Surface and Volume Properties
Accessible surface: 655.341	Positive charged surface: 376.608	Negative charged surface: 278.733	Volume: 363.25
Hydrophobic surface: 554.323	Hydrophilic surface: 101.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.