PUBCHEM-ZINC06864865

MMsINC code: MMs03883019

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₃
• SMILES: OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)NC1CCCCC1
• InChI: InChI=1/C18H23N3O3/c22-11-16(18(24)19-13-7-2-1-3-8-13)21-17(23)15-10-12-6-4-5-9-14(12)20-15/h4-6,9-10,13,16,20,22H,1-3,7-8,11H2,(H,19,24)(H,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=42.3632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.4 g/mol
• logS: -3.415
• SlogP: 1.7075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481056
• Sterimol/B1: 3.28557
• Sterimol/B2: 3.54183
• Sterimol/B3: 4.82462
• Sterimol/B4: 5.24242
• Sterimol/L: 19.0346

Surface and Volume Properties

• Accessible surface: 610.141
• Positive charged surface: 403.539
• Negative charged surface: 201.037
• Volume: 319.625
• Hydrophobic surface: 471.711
• Hydrophilic surface: 138.43

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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