IFLAB-ZINC05258138

MMsINC code: MMs02087244

• Type: Neutral
• Formula: C₁₆H₂₅N₃O₃
• SMILES: OC(=O)C(NCCCNC)CC(=O)Nc1cc(C)c(cc1)C
• InChI: InChI=1/C16H25N3O3/c1-11-5-6-13(9-12(11)2)19-15(20)10-14(16(21)22)18-8-4-7-17-3/h5-6,9,14,17-18H,4,7-8,10H2,1-3H3,(H,19,20)(H,21,22)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=62.9043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.394 g/mol
• logS: -2.14822
• SlogP: 1.28434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620734
• Sterimol/B1: 2.90591
• Sterimol/B2: 3.34817
• Sterimol/B3: 4.91404
• Sterimol/B4: 9.04751
• Sterimol/L: 16.8667

Surface and Volume Properties

• Accessible surface: 623.12
• Positive charged surface: 453.635
• Negative charged surface: 169.484
• Volume: 312.625
• Hydrophobic surface: 467.05
• Hydrophilic surface: 156.07

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