IBS-ZINC04090757

MMsINC code: MMs01880671

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O)cccc2
• InChI: InChI=1/C19H26N4O5/c1-10(2)15(17(25)21-16(11(3)4)18(26)27)22-19(28)23-9-14(24)20-12-7-5-6-8-13(12)23/h5-8,10-11,15-16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=101.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.44 g/mol
• logS: -3.30304
• SlogP: 1.4047
• Reactive groups: 0

Topological Properties

• Globularity: 0.070409
• Sterimol/B1: 2.50318
• Sterimol/B2: 3.51256
• Sterimol/B3: 3.86479
• Sterimol/B4: 8.18524
• Sterimol/L: 18.1841

Surface and Volume Properties

• Accessible surface: 636.055
• Positive charged surface: 399.83
• Negative charged surface: 236.226
• Volume: 363.75
• Hydrophobic surface: 361.984
• Hydrophilic surface: 274.071

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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