IFLAB-ZINC05258101

MMsINC code: MMs02087199

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₃
• SMILES: OC(=O)C(NCCN)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1/C14H21N3O3/c1-9-3-4-11(10(2)7-9)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=66.0098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.34 g/mol
• logS: -1.55742
• SlogP: 0.63354
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864605
• Sterimol/B1: 2.95955
• Sterimol/B2: 3.45448
• Sterimol/B3: 4.29362
• Sterimol/B4: 6.72416
• Sterimol/L: 14.4835

Surface and Volume Properties

• Accessible surface: 557.033
• Positive charged surface: 387.396
• Negative charged surface: 169.637
• Volume: 277.125
• Hydrophobic surface: 368.016
• Hydrophilic surface: 189.017

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