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MMsINC code: MMs01947980

Type: Neutral
Formula: C₂₀H₂₀BrN₃O₂

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C20H20BrN3O2/c1-26-19-5-3-2-4-18(19)23-8-10-24(11-9-23)20(25)17-13-14-12-15(21)6-7-16(14)22-17/h2-7,12-13,22H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.332 kcal/mol

Physical Properties
Molecular Weight: 414.303 g/mol	logS: -4.8792	SlogP: 3.9014	Reactive groups: 0

Topological Properties
Globularity: 0.109146	Sterimol/B1: 2.51761	Sterimol/B2: 2.77533	Sterimol/B3: 6.46272
Sterimol/B4: 6.80831	Sterimol/L: 18.3474

Surface and Volume Properties
Accessible surface: 637.229	Positive charged surface: 374.524	Negative charged surface: 257.919	Volume: 355
Hydrophobic surface: 570.96	Hydrophilic surface: 66.269

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.