ASINEX-ZINC04992605

MMsINC code: MMs00424700

• 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)=63.8994 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: 0.0814397
• Sterimol/B1: 2.49059
• Sterimol/B2: 2.83688
• Sterimol/B3: 4.91282
• Sterimol/B4: 6.41373
• Sterimol/L: 15.6913

Surface and Volume Properties

• Accessible surface: 510.854
• Positive charged surface: 358.745
• Negative charged surface: 152.109
• Volume: 253.625
• Hydrophobic surface: 227.504
• Hydrophilic surface: 283.35

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