PUBCHEM-ZINC06694673

MMsINC code: MMs03842822

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₅
• SMILES: O(Cc1ccccc1)C(=O)N1CCCN(CC1)C(=O)C(NC(=O)c1[nH]cnc1)CO
• InChI: InChI=1/C20H25N5O5/c26-12-17(23-18(27)16-11-21-14-22-16)19(28)24-7-4-8-25(10-9-24)20(29)30-13-15-5-2-1-3-6-15/h1-3,5-6,11,14,17,26H,4,7-10,12-13H2,(H,21,22)(H,23,27)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=57.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.45 g/mol
• logS: -2.4141
• SlogP: 0.6379
• Reactive groups: 0

Topological Properties

• Globularity: 0.111482
• Sterimol/B1: 2.44254
• Sterimol/B2: 3.62161
• Sterimol/B3: 4.58407
• Sterimol/B4: 11.076
• Sterimol/L: 16.6592

Surface and Volume Properties

• Accessible surface: 656.496
• Positive charged surface: 462.304
• Negative charged surface: 194.192
• Volume: 382
• Hydrophobic surface: 480.854
• Hydrophilic surface: 175.642

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1