ANALYTICONDISCOVERY-ZINC04277883

MMsINC code: MMs00035422

• Type: Neutral
• Formula: C₂₇H₄₀N₆O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N)c1cccnc1
• InChI: InChI=1/C27H40N6O4/c28-24(34)22(16-19-8-3-1-4-9-19)31-25(35)23-18-32(26(36)20-10-7-13-29-17-20)14-15-33(23)27(37)30-21-11-5-2-6-12-21/h7,10,13,17,19,21-23H,1-6,8-9,11-12,14-16,18H2,(H2,28,34)(H,30,37)(H,31,35)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=143.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.655 g/mol
• logS: -5.14883
• SlogP: 2.1908
• Reactive groups: 0

Topological Properties

• Globularity: 0.1349
• Sterimol/B1: 4.47992
• Sterimol/B2: 5.06934
• Sterimol/B3: 6.95757
• Sterimol/B4: 7.39777
• Sterimol/L: 18.6075

Surface and Volume Properties

• Accessible surface: 798.56
• Positive charged surface: 611.094
• Negative charged surface: 187.466
• Volume: 493.875
• Hydrophobic surface: 620.934
• Hydrophilic surface: 177.626

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0