CHEMDIV-ZINC03895989

MMsINC code: MMs00917713

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₃
• SMILES: o1cccc1CNC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C
• InChI: InChI=1/C19H30N2O3/c1-4-14(3)17(19(23)20-12-16-6-5-11-24-16)21-18(22)15-9-7-13(2)8-10-15/h5-6,11,13-15,17H,4,7-10,12H2,1-3H3,(H,20,23)(H,21,22)/t13-,14-,15+,17-/m1/s1

Potential Energy
Epot(MMFF94)=57.7812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.46 g/mol
• logS: -5.07086
• SlogP: 3.5194
• Reactive groups: 0

Topological Properties

• Globularity: 0.0958276
• Sterimol/B1: 2.14175
• Sterimol/B2: 3.67906
• Sterimol/B3: 4.11814
• Sterimol/B4: 9.00857
• Sterimol/L: 16.5383

Surface and Volume Properties

• Accessible surface: 623.758
• Positive charged surface: 417.173
• Negative charged surface: 206.585
• Volume: 346.25
• Hydrophobic surface: 504.778
• Hydrophilic surface: 118.98

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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