PUBCHEM-ZINC05759540

MMsINC code: MMs03373386

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(=O)CNC(=O)C(NC(=O)C1NCCC1)CC(C)C
• InChI: InChI=1/C21H30N4O5/c1-14(2)11-17(24-20(28)16-9-6-10-22-16)19(27)23-12-18(26)25-21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,22H,6,9-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=89.4711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.494 g/mol
• logS: -4.21902
• SlogP: 1.1049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0261841
• Sterimol/B1: 2.04787
• Sterimol/B2: 2.92226
• Sterimol/B3: 4.24503
• Sterimol/B4: 9.0529
• Sterimol/L: 23.7716

Surface and Volume Properties

• Accessible surface: 768.487
• Positive charged surface: 528.746
• Negative charged surface: 239.74
• Volume: 405.25
• Hydrophobic surface: 537.514
• Hydrophilic surface: 230.973

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1