ANALYTICONDISCOVERY-ZINC03838830

MMsINC code: MMs00026209

• Type: Neutral
• Formula: C₁₄H₂₂N₄O₅
• SMILES: OC1C(NC(=O)C2NCCC2)C=C(CC1O)C(=O)NCC(=O)N
• InChI: InChI=1/C14H22N4O5/c15-11(20)6-17-13(22)7-4-9(12(21)10(19)5-7)18-14(23)8-2-1-3-16-8/h4,8-10,12,16,19,21H,1-3,5-6H2,(H2,15,20)(H,17,22)(H,18,23)/t8-,9-,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=62.1446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.353 g/mol
• logS: -0.67465
• SlogP: -3.1234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583361
• Sterimol/B1: 2.5007
• Sterimol/B2: 3.57704
• Sterimol/B3: 4.28919
• Sterimol/B4: 6.17284
• Sterimol/L: 17.5584

Surface and Volume Properties

• Accessible surface: 574.545
• Positive charged surface: 421.811
• Negative charged surface: 152.733
• Volume: 294.125
• Hydrophobic surface: 269.601
• Hydrophilic surface: 304.944

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0