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MMsINC code: MMs00883508

Type: Ionized
Formula: C₁₈H₂₆BrN₄O₃+

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCC[NH+](CC)CC)C2=O)cc1

InChI:

InChI=1/C18H25BrN4O3/c1-3-22(4-2)11-9-20-16(24)6-5-10-23-17(25)14-12-13(19)7-8-15(14)21-18(23)26/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,24)(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.54112 kcal/mol

Physical Properties
Molecular Weight: 426.335 g/mol	logS: -3.70648	SlogP: 1.2579	Reactive groups: 0

Topological Properties
Globularity: 0.0450444	Sterimol/B1: 2.92183	Sterimol/B2: 3.85235	Sterimol/B3: 4.74239
Sterimol/B4: 5.78844	Sterimol/L: 20.7688

Surface and Volume Properties
Accessible surface: 695.404	Positive charged surface: 437.772	Negative charged surface: 257.632	Volume: 376.375
Hydrophobic surface: 496.985	Hydrophilic surface: 198.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00883507
CHEMDIV-ZINC02601900