IFLAB-ZINC05257686

MMsINC code: MMs02086747

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₃
• SMILES: OC(=O)C(NCCCNC)CC(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C15H23N3O3/c1-11-5-3-6-12(9-11)18-14(19)10-13(15(20)21)17-8-4-7-16-2/h3,5-6,9,13,16-17H,4,7-8,10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=52.9362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.367 g/mol
• logS: -1.6743
• SlogP: 0.97592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629632
• Sterimol/B1: 2.52941
• Sterimol/B2: 3.56607
• Sterimol/B3: 5.25792
• Sterimol/B4: 8.49693
• Sterimol/L: 17.1022

Surface and Volume Properties

• Accessible surface: 589.646
• Positive charged surface: 428.622
• Negative charged surface: 161.024
• Volume: 294.875
• Hydrophobic surface: 434.845
• Hydrophilic surface: 154.801

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