PUBCHEM-ZINC06030490

MMsINC code: MMs03502994

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₄
• SMILES: O=C1NC(CC(C)C)C(=O)N\C(=C/c2ccccc2)\C(=O)NCC(=O)NC1C
• InChI: InChI=1/C20H26N4O4/c1-12(2)9-15-20(28)24-16(10-14-7-5-4-6-8-14)19(27)21-11-17(25)22-13(3)18(26)23-15/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,24,28)/b16-10+/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=213.753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.452 g/mol
• logS: -4.65556
• SlogP: 0.3091
• Reactive groups: 0

Topological Properties

• Globularity: 0.248414
• Sterimol/B1: 2.44214
• Sterimol/B2: 4.49522
• Sterimol/B3: 5.5538
• Sterimol/B4: 7.49426
• Sterimol/L: 14.7785

Surface and Volume Properties

• Accessible surface: 571.9
• Positive charged surface: 367.883
• Negative charged surface: 204.017
• Volume: 359.875
• Hydrophobic surface: 360.22
• Hydrophilic surface: 211.68

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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