MMsINC Database Search


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MMsINC code: MMs01938808

Type: Neutral
Formula: C₁₄H₂₂BrN₃O₃

SMILES:

Brc1cc(cc(OC)c1OCC(=O)N)CNCCCNC

InChI:

InChI=1/C14H22BrN3O3/c1-17-4-3-5-18-8-10-6-11(15)14(12(7-10)20-2)21-9-13(16)19/h6-7,17-18H,3-5,8-9H2,1-2H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6272 kcal/mol

Physical Properties
Molecular Weight: 360.252 g/mol	logS: -2.5638	SlogP: 1.2873	Reactive groups: 0

Topological Properties
Globularity: 0.0325297	Sterimol/B1: 3.20762	Sterimol/B2: 3.88774	Sterimol/B3: 5.45237
Sterimol/B4: 5.49403	Sterimol/L: 20.1839

Surface and Volume Properties
Accessible surface: 617.76	Positive charged surface: 454.3	Negative charged surface: 163.46	Volume: 312.75
Hydrophobic surface: 452.066	Hydrophilic surface: 165.694

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01938809
IBS-ZINC05322720