NCID-ZINC04973038

MMsINC code: MMs02421924

• Type: Neutral
• Formula: C₂₃H₃₁N₇O₅
• SMILES: O1C(CO)C(N(C(=O)C(N)Cc2ccc(OC)cc2)C)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C23H31N7O5/c1-28(2)20-17-21(26-11-25-20)30(12-27-17)23-19(32)18(16(10-31)35-23)29(3)22(33)15(24)9-13-5-7-14(34-4)8-6-13/h5-8,11-12,15-16,18-19,23,31-32H,9-10,24H2,1-4H3/t15-,16+,18-,19+,23+/m1/s1

Potential Energy
Epot(MMFF94)=204.685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.545 g/mol
• logS: -3.00944
• SlogP: -0.35603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0740848
• Sterimol/B1: 2.65595
• Sterimol/B2: 4.14832
• Sterimol/B3: 4.71292
• Sterimol/B4: 9.68116
• Sterimol/L: 20.6357

Surface and Volume Properties

• Accessible surface: 759.049
• Positive charged surface: 587.917
• Negative charged surface: 171.133
• Volume: 450.125
• Hydrophobic surface: 516.334
• Hydrophilic surface: 242.715

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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