PUBCHEM-ZINC04379413

MMsINC code: MMs03117948

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₄
• SMILES: O1CCCC1CN(CC(=O)Nc1nocc1)C(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C18H22N4O4/c1-13-4-2-5-14(10-13)19-18(24)22(11-15-6-3-8-25-15)12-17(23)20-16-7-9-26-21-16/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H,19,24)(H,20,21,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=76.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.398 g/mol
• logS: -3.44518
• SlogP: 2.63462
• Reactive groups: 0

Topological Properties

• Globularity: 0.146955
• Sterimol/B1: 2.37517
• Sterimol/B2: 2.42249
• Sterimol/B3: 5.96488
• Sterimol/B4: 10.4018
• Sterimol/L: 15.4698

Surface and Volume Properties

• Accessible surface: 626.211
• Positive charged surface: 394.513
• Negative charged surface: 231.698
• Volume: 337.25
• Hydrophobic surface: 518.122
• Hydrophilic surface: 108.089

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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