ANALYTICONDISCOVERY-ZINC03838940

MMsINC code: MMs00026297

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₃
• SMILES: O=C1N2C(C(NC(=O)NC3CCCCC3)CC2)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C21H28N4O3/c26-19-18-16(24-21(28)22-15-9-5-2-6-10-15)11-12-25(18)20(27)17(23-19)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-18H,2,5-6,9-13H2,(H,23,26)(H2,22,24,28)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=74.6099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.48 g/mol
• logS: -3.64344
• SlogP: 1.32887
• Reactive groups: 1

Topological Properties

• Globularity: 0.0419698
• Sterimol/B1: 2.61801
• Sterimol/B2: 3.44414
• Sterimol/B3: 3.71396
• Sterimol/B4: 8.66917
• Sterimol/L: 19.8546

Surface and Volume Properties

• Accessible surface: 666.308
• Positive charged surface: 454.324
• Negative charged surface: 211.984
• Volume: 374.5
• Hydrophobic surface: 523.738
• Hydrophilic surface: 142.57

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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