PUBCHEM-ZINC05294190

MMsINC code: MMs03234248

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1[nH]cnc1)C(OC)=O
• InChI: InChI=1/C21H28N4O5/c1-14(2)9-17(25-21(28)30-12-15-7-5-4-6-8-15)19(26)24-18(20(27)29-3)10-16-11-22-13-23-16/h4-8,11,13-14,17-18H,9-10,12H2,1-3H3,(H,22,23)(H,24,26)(H,25,28)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=81.7361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.478 g/mol
• logS: -4.3345
• SlogP: 2.21747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595186
• Sterimol/B1: 1.969
• Sterimol/B2: 3.3231
• Sterimol/B3: 4.09877
• Sterimol/B4: 10.7243
• Sterimol/L: 18.1096

Surface and Volume Properties

• Accessible surface: 707.433
• Positive charged surface: 496.919
• Negative charged surface: 210.515
• Volume: 399
• Hydrophobic surface: 530.624
• Hydrophilic surface: 176.809

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