ANALYTICONDISCOVERY-ZINC08297337

MMsINC code: MMs00039785

• Type: Neutral
• Formula: C₂₄H₃₁N₅O₄
• SMILES: O1C2C(OCC2NC(=O)NC2CCCCC2)C(Nc2nc(ccn2)-c2ccccc2OC)C1
• InChI: InChI=1/C24H31N5O4/c1-31-20-10-6-5-9-16(20)17-11-12-25-23(27-17)28-18-13-32-22-19(14-33-21(18)22)29-24(30)26-15-7-3-2-4-8-15/h5-6,9-12,15,18-19,21-22H,2-4,7-8,13-14H2,1H3,(H,25,27,28)(H2,26,29,30)/t18-,19-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=74.4189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.543 g/mol
• logS: -5.19939
• SlogP: 2.7308
• Reactive groups: 1

Topological Properties

• Globularity: 0.0216432
• Sterimol/B1: 1.969
• Sterimol/B2: 3.42499
• Sterimol/B3: 3.94577
• Sterimol/B4: 8.99492
• Sterimol/L: 24.2855

Surface and Volume Properties

• Accessible surface: 779.472
• Positive charged surface: 607.569
• Negative charged surface: 165.932
• Volume: 435.25
• Hydrophobic surface: 653.291
• Hydrophilic surface: 126.181

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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