BACHEM-ZINC04899776

MMsINC code: MMs00485314

• Type: Neutral
• Formula: C₂₀H₃₁N₅O₅
• SMILES: OC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C)Cc1ccccc1
• InChI: InChI=1/C20H31N5O5/c1-13(24-19(29)15(22)9-5-6-10-21)18(28)25-16(20(30)23-12-17(26)27)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=97.6788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.498 g/mol
• logS: -2.2487
• SlogP: -1.12433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376476
• Sterimol/B1: 2.28607
• Sterimol/B2: 2.91438
• Sterimol/B3: 4.14179
• Sterimol/B4: 9.1358
• Sterimol/L: 21.0938

Surface and Volume Properties

• Accessible surface: 714.381
• Positive charged surface: 493.277
• Negative charged surface: 221.104
• Volume: 404.125
• Hydrophobic surface: 380.457
• Hydrophilic surface: 333.924

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0