PUBCHEM-ZINC05967429

MMsINC code: MMs03467156

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₄
• SMILES: O(C(=O)C(NC(=O)CNC(=O)C(N)Cc1c2c([nH]c1)cccc2)C)CC
• InChI: InChI=1/C18H24N4O4/c1-3-26-18(25)11(2)22-16(23)10-21-17(24)14(19)8-12-9-20-15-7-5-4-6-13(12)15/h4-7,9,11,14,20H,3,8,10,19H2,1-2H3,(H,21,24)(H,22,23)/t11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=80.0134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.414 g/mol
• logS: -2.8089
• SlogP: 0.22167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0347779
• Sterimol/B1: 2.52066
• Sterimol/B2: 4.31944
• Sterimol/B3: 4.85698
• Sterimol/B4: 6.50267
• Sterimol/L: 20.6357

Surface and Volume Properties

• Accessible surface: 669.895
• Positive charged surface: 439.481
• Negative charged surface: 226.735
• Volume: 344.125
• Hydrophobic surface: 419.971
• Hydrophilic surface: 249.924

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