MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01755792

Type: Neutral
Formula: C₂₀H₁₉BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19BrN4O4/c1-23-17-16(18(27)24(2)20(23)28)25(19(21)22-17)10-14(26)11-29-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,26H,10-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7297 kcal/mol

Physical Properties
Molecular Weight: 459.3 g/mol	logS: -5.90052	SlogP: 3.1469	Reactive groups: 0

Topological Properties
Globularity: 0.0558379	Sterimol/B1: 3.24494	Sterimol/B2: 5.08665	Sterimol/B3: 5.80961
Sterimol/B4: 5.85647	Sterimol/L: 20.017

Surface and Volume Properties
Accessible surface: 669.065	Positive charged surface: 393.227	Negative charged surface: 264.842	Volume: 376.75
Hydrophobic surface: 544.277	Hydrophilic surface: 124.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.