CHEMDIV-ZINC03506421

MMsINC code: MMs00910659

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₃
• SMILES: o1cccc1CNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
• InChI: InChI=1/C18H28N2O3/c1-12(2)16(18(22)19-11-15-5-4-10-23-15)20-17(21)14-8-6-13(3)7-9-14/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,19,22)(H,20,21)/t13-,14+,16-/m1/s1

Potential Energy
Epot(MMFF94)=53.6375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.433 g/mol
• logS: -4.55564
• SlogP: 3.1293
• Reactive groups: 0

Topological Properties

• Globularity: 0.104944
• Sterimol/B1: 2.30917
• Sterimol/B2: 3.09592
• Sterimol/B3: 4.69142
• Sterimol/B4: 8.82316
• Sterimol/L: 16.1533

Surface and Volume Properties

• Accessible surface: 601.588
• Positive charged surface: 402.084
• Negative charged surface: 199.504
• Volume: 328.5
• Hydrophobic surface: 482.207
• Hydrophilic surface: 119.381

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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