OAKWOOD-ZINC04243202

MMsINC code: MMs02548718

• Type: Neutral
• Formula: C₂₈H₃₆N₁₀O₄
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCCN(C)C)c1n(cc(NC(=O)c2n(cc(NC(=O)c3nccn3C)c2)C)c1)C
• InChI: InChI=1/C28H36N10O4/c1-34(2)10-7-8-30-25(39)21-12-18(15-36(21)4)31-26(40)22-13-19(16-37(22)5)32-27(41)23-14-20(17-38(23)6)33-28(42)24-29-9-11-35(24)3/h9,11-17H,7-8,10H2,1-6H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)

Potential Energy
Epot(MMFF94)=63.6197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.662 g/mol
• logS: -1.34114
• SlogP: 3.3108
• Reactive groups: 0

Topological Properties

• Globularity: 0.00519425
• Sterimol/B1: 2.35621
• Sterimol/B2: 3.1809
• Sterimol/B3: 3.2301
• Sterimol/B4: 10.8862
• Sterimol/L: 28.9336

Surface and Volume Properties

• Accessible surface: 988.405
• Positive charged surface: 783.001
• Negative charged surface: 205.404
• Volume: 547.375
• Hydrophobic surface: 736.227
• Hydrophilic surface: 252.178

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0