NCID-ZINC05537203

MMsINC code: MMs02470712

• Type: Neutral
• Formula: C₂₅H₃₄N₈O₃
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCN(C)C)c1n(cc(NC(=O)CCC=C2C3N=NC2CC3)c1)C
• InChI: InChI=1/C25H34N8O3/c1-31(2)11-10-26-24(35)21-13-17(15-32(21)3)28-25(36)22-12-16(14-33(22)4)27-23(34)7-5-6-18-19-8-9-20(18)30-29-19/h6,12-15,19-20H,5,7-11H2,1-4H3,(H,26,35)(H,27,34)(H,28,36)/b18-6-/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=87.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.6 g/mol
• logS: -1.60117
• SlogP: 3.2676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0128177
• Sterimol/B1: 2.32632
• Sterimol/B2: 3.40945
• Sterimol/B3: 3.74691
• Sterimol/B4: 10.6058
• Sterimol/L: 25.7418

Surface and Volume Properties

• Accessible surface: 879.306
• Positive charged surface: 666.168
• Negative charged surface: 213.138
• Volume: 483.625
• Hydrophobic surface: 638.588
• Hydrophilic surface: 240.718

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0