ASINEX-ZINC04992607

MMsINC code: MMs00424704

• Type: Neutral
• Formula: C₁₁H₂₂N₄O₃
• SMILES: O=C(NC(C(CC)C)C(=O)N)C(NC(=O)CN)C
• InChI: InChI=1/C11H22N4O3/c1-4-6(2)9(10(13)17)15-11(18)7(3)14-8(16)5-12/h6-7,9H,4-5,12H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t6-,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=64.1992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.322 g/mol
• logS: -1.47878
• SlogP: -1.534
• Reactive groups: 0

Topological Properties

• Globularity: 0.106813
• Sterimol/B1: 2.51562
• Sterimol/B2: 2.77591
• Sterimol/B3: 4.45349
• Sterimol/B4: 7.61894
• Sterimol/L: 14.9612

Surface and Volume Properties

• Accessible surface: 510.563
• Positive charged surface: 359.851
• Negative charged surface: 150.712
• Volume: 254.875
• Hydrophobic surface: 229.702
• Hydrophilic surface: 280.861

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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