PUBCHEM-ZINC02046955

MMsINC code: MMs02865198

• Type: Neutral
• Formula: C₂₀H₂₅BrN₄O₆
• SMILES: Brc1c(OCCCC(CCC(O)=O)C(O)=O)cc(cc1OC)Cc1cnc(nc1N)N
• InChI: InChI=1/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=47.8391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.346 g/mol
• logS: -3.87197
• SlogP: 2.72747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594117
• Sterimol/B1: 3.07726
• Sterimol/B2: 4.20411
• Sterimol/B3: 4.20587
• Sterimol/B4: 10.0532
• Sterimol/L: 19.14

Surface and Volume Properties

• Accessible surface: 750.058
• Positive charged surface: 508.544
• Negative charged surface: 241.514
• Volume: 409
• Hydrophobic surface: 416.41
• Hydrophilic surface: 333.648

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 0