BACHEM-ZINC04899812

MMsINC code: MMs00485367

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)=O)C)C
• InChI: InChI=1/C20H30N4O6/c1-13(18(26)24-16(19(27)28)10-6-7-11-21)22-17(25)14(2)23-20(29)30-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12,21H2,1-2H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t13-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=52.4509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.482 g/mol
• logS: -2.8999
• SlogP: 0.7708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430672
• Sterimol/B1: 2.08186
• Sterimol/B2: 4.02376
• Sterimol/B3: 6.31946
• Sterimol/B4: 8.04824
• Sterimol/L: 21.9758

Surface and Volume Properties

• Accessible surface: 785.761
• Positive charged surface: 528.039
• Negative charged surface: 257.722
• Volume: 404.5
• Hydrophobic surface: 469.911
• Hydrophilic surface: 315.85

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0