ANALYTICONDISCOVERY-ZINC03838910

MMsINC code: MMs00026278

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CC(NC(=O)NCC=C)C1)C(=O)C1CC1)C(C)C)C
• InChI: InChI=1/C19H30N4O5/c1-5-8-20-19(27)21-13-9-14(23(10-13)17(25)12-6-7-12)16(24)22-15(11(2)3)18(26)28-4/h5,11-15H,1,6-10H2,2-4H3,(H,22,24)(H2,20,21,27)/t13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=75.6711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.472 g/mol
• logS: -2.1381
• SlogP: 0.1649
• Reactive groups: 1

Topological Properties

• Globularity: 0.0730488
• Sterimol/B1: 2.19638
• Sterimol/B2: 2.99094
• Sterimol/B3: 5.6563
• Sterimol/B4: 9.20856
• Sterimol/L: 20.3528

Surface and Volume Properties

• Accessible surface: 716.176
• Positive charged surface: 508.274
• Negative charged surface: 207.902
• Volume: 387
• Hydrophobic surface: 442.235
• Hydrophilic surface: 273.941

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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