MMsINC Database Search


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MMsINC code: MMs00764764

Type: Neutral
Formula: C₂₀H₂₄BrN₃O₂

SMILES:

Brc1cc(ccc1OCC(=O)N1CCN(CC1)c1ncccc1)C(C)C

InChI:

InChI=1/C20H24BrN3O2/c1-15(2)16-6-7-18(17(21)13-16)26-14-20(25)24-11-9-23(10-12-24)19-5-3-4-8-22-19/h3-8,13,15H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.504 kcal/mol

Physical Properties
Molecular Weight: 418.335 g/mol	logS: -5.0203	SlogP: 3.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0384702	Sterimol/B1: 2.91588	Sterimol/B2: 4.26615	Sterimol/B3: 4.61472
Sterimol/B4: 5.90542	Sterimol/L: 20.0377

Surface and Volume Properties
Accessible surface: 665.463	Positive charged surface: 427.467	Negative charged surface: 237.996	Volume: 373.25
Hydrophobic surface: 571.278	Hydrophilic surface: 94.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.