AURORAFEINCHEMIE-ZINC02127386

MMsINC code: MMs00451059

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₄
• SMILES: OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C)Cc1[nH]c2c(c1)cccc2
• InChI: InChI=1/C20H26N4O4/c1-12(21)19(26)24-8-6-13(7-9-24)18(25)23-17(20(27)28)11-15-10-14-4-2-3-5-16(14)22-15/h2-5,10,12-13,17,22H,6-9,11,21H2,1H3,(H,23,25)(H,27,28)/t12-,17-/m0/s1

Potential Energy
Epot(MMFF94)=78.6883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.452 g/mol
• logS: -2.42515
• SlogP: 0.86557
• Reactive groups: 0

Topological Properties

• Globularity: 0.070906
• Sterimol/B1: 2.69647
• Sterimol/B2: 4.72711
• Sterimol/B3: 6.22
• Sterimol/B4: 6.51477
• Sterimol/L: 17.9174

Surface and Volume Properties

• Accessible surface: 654.994
• Positive charged surface: 431.978
• Negative charged surface: 218.365
• Volume: 364.5
• Hydrophobic surface: 416.677
• Hydrophilic surface: 238.317

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1