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MMsINC code: MMs01938154

Type: Neutral
Formula: C₂₀H₂₄BrN₃O

SMILES:

Brc1cc2c3c(n(c2cc1)CC(O)CN1CCN(CC1)C)cccc3

InChI:

InChI=1/C20H24BrN3O/c1-22-8-10-23(11-9-22)13-16(25)14-24-19-5-3-2-4-17(19)18-12-15(21)6-7-20(18)24/h2-7,12,16,25H,8-11,13-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5044 kcal/mol

Physical Properties
Molecular Weight: 402.336 g/mol	logS: -4.24794	SlogP: 3.4317	Reactive groups: 0

Topological Properties
Globularity: 0.0837383	Sterimol/B1: 2.3714	Sterimol/B2: 5.09108	Sterimol/B3: 6.38358
Sterimol/B4: 6.386	Sterimol/L: 16.3489

Surface and Volume Properties
Accessible surface: 625.124	Positive charged surface: 392.031	Negative charged surface: 222.909	Volume: 362.75
Hydrophobic surface: 593.45	Hydrophilic surface: 31.674

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

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

MMs01938155
IBS-ZINC05319761