CHEMDIV-ZINC04035111

MMsINC code: MMs00923540

• Type: Neutral
• Formula: C₂₄H₃₅N₃O₃
• SMILES: O1CCCC1CN(C(=O)c1ncccc1)C1(CCCCC1)C(=O)NC1CCCCC1
• InChI: InChI=1/C24H35N3O3/c28-22(21-13-5-8-16-25-21)27(18-20-12-9-17-30-20)24(14-6-2-7-15-24)23(29)26-19-10-3-1-4-11-19/h5,8,13,16,19-20H,1-4,6-7,9-12,14-15,17-18H2,(H,26,29)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=182.228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.562 g/mol
• logS: -4.12967
• SlogP: 3.8546
• Reactive groups: 0

Topological Properties

• Globularity: 0.273605
• Sterimol/B1: 2.36897
• Sterimol/B2: 3.33239
• Sterimol/B3: 6.77201
• Sterimol/B4: 8.80491
• Sterimol/L: 14.0206

Surface and Volume Properties

• Accessible surface: 623.85
• Positive charged surface: 465.597
• Negative charged surface: 158.254
• Volume: 412.5
• Hydrophobic surface: 589.948
• Hydrophilic surface: 33.902

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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