IFLAB-ZINC05257722

MMsINC code: MMs02086787

• Type: Neutral
• Formula: C₁₈H₂₉N₃O₃
• SMILES: OC(=O)C(NCCCCCCN)CC(=O)Nc1ccccc1CC
• InChI: InChI=1/C18H29N3O3/c1-2-14-9-5-6-10-15(14)21-17(22)13-16(18(23)24)20-12-8-4-3-7-11-19/h5-6,9-10,16,20H,2-4,7-8,11-13,19H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=54.8076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.448 g/mol
• logS: -2.4058
• SlogP: 2.13947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560347
• Sterimol/B1: 2.72048
• Sterimol/B2: 5.16715
• Sterimol/B3: 5.99134
• Sterimol/B4: 7.29176
• Sterimol/L: 19.1123

Surface and Volume Properties

• Accessible surface: 669.07
• Positive charged surface: 492.602
• Negative charged surface: 176.469
• Volume: 345.875
• Hydrophobic surface: 466.257
• Hydrophilic surface: 202.813

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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