ANALYTICONDISCOVERY-ZINC05396803

MMsINC code: MMs00035891

• Type: Neutral
• Formula: C₂₈H₃₄N₆O₅
• SMILES: O(CC(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1ccc(N(C)C)cc1)C
• InChI: InChI=1/C28H34N6O5/c1-32(2)20-10-8-18(9-11-20)28(38)33-12-13-34(25(35)17-39-3)24(16-33)27(37)31-23(26(29)36)14-19-15-30-22-7-5-4-6-21(19)22/h4-11,15,23-24,30H,12-14,16-17H2,1-3H3,(H2,29,36)(H,31,37)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=223.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.617 g/mol
• logS: -4.28089
• SlogP: 0.74607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0869814
• Sterimol/B1: 2.93638
• Sterimol/B2: 4.26606
• Sterimol/B3: 5.08922
• Sterimol/B4: 9.63124
• Sterimol/L: 18.3579

Surface and Volume Properties

• Accessible surface: 779.226
• Positive charged surface: 569.495
• Negative charged surface: 205.853
• Volume: 502.75
• Hydrophobic surface: 602.191
• Hydrophilic surface: 177.035

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0