ANALYTICONDISCOVERY-ZINC03840478

MMsINC code: MMs00027285

• Type: Neutral
• Formula: C₁₉H₂₃BrN₄O₃
• SMILES: Brc1cc2c(NC(=O)C3N(CCC(NC(=O)C4CCNCC4)C3)C2=O)cc1
• InChI: InChI=1/C19H23BrN4O3/c20-12-1-2-15-14(9-12)19(27)24-8-5-13(10-16(24)18(26)23-15)22-17(25)11-3-6-21-7-4-11/h1-2,9,11,13,16,21H,3-8,10H2,(H,22,25)(H,23,26)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=71.6703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.322 g/mol
• logS: -3.66709
• SlogP: 1.4902
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559722
• Sterimol/B1: 2.83004
• Sterimol/B2: 3.76396
• Sterimol/B3: 4.65929
• Sterimol/B4: 4.68453
• Sterimol/L: 19.2987

Surface and Volume Properties

• Accessible surface: 633.587
• Positive charged surface: 399.749
• Negative charged surface: 233.838
• Volume: 360.75
• Hydrophobic surface: 484.685
• Hydrophilic surface: 148.902

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1