PUBCHEM-ZINC03872720

MMsINC code: MMs03081428

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC)C(CC(C)C)CC(=O)NO
• InChI: InChI=1/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=96.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.468 g/mol
• logS: -3.64817
• SlogP: 1.49897
• Reactive groups: 0

Topological Properties

• Globularity: 0.127051
• Sterimol/B1: 2.17115
• Sterimol/B2: 2.5798
• Sterimol/B3: 5.54654
• Sterimol/B4: 11.4074
• Sterimol/L: 16.693

Surface and Volume Properties

• Accessible surface: 645.799
• Positive charged surface: 447.227
• Negative charged surface: 195.612
• Volume: 377.875
• Hydrophobic surface: 409.631
• Hydrophilic surface: 236.168

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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