PUBCHEM-ZINC05543469

MMsINC code: MMs03302756

• Type: Neutral
• Formula: C₂₅H₃₅N₇O₅
• SMILES: O(C(=O)C(NC(=O)c1ccc(N2CCN(CC2)c2c(nc(nc2N)N)C)cc1)CCC(OCC)=O)CC
• InChI: InChI=1/C25H35N7O5/c1-4-36-20(33)11-10-19(24(35)37-5-2)29-23(34)17-6-8-18(9-7-17)31-12-14-32(15-13-31)21-16(3)28-25(27)30-22(21)26/h6-9,19H,4-5,10-15H2,1-3H3,(H,29,34)(H4,26,27,28,30)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=211.643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.599 g/mol
• logS: -4.45447
• SlogP: 1.28082
• Reactive groups: 1

Topological Properties

• Globularity: 0.0461541
• Sterimol/B1: 2.20249
• Sterimol/B2: 4.58176
• Sterimol/B3: 4.70585
• Sterimol/B4: 13.0871
• Sterimol/L: 22.9278

Surface and Volume Properties

• Accessible surface: 886.956
• Positive charged surface: 641.544
• Negative charged surface: 245.412
• Volume: 489.5
• Hydrophobic surface: 563.454
• Hydrophilic surface: 323.502

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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