PUBCHEM-ZINC06521174

MMsINC code: MMs03779573

• Type: Neutral
• Formula: C₂₂H₃₇N₃O₄
• SMILES: O1C(N2C=C(C)C(=O)NC2=O)C(N2CCCCCCCCCCCC2)CC1CO
• InChI: InChI=1/C22H37N3O4/c1-17-15-25(22(28)23-20(17)27)21-19(14-18(16-26)29-21)24-12-10-8-6-4-2-3-5-7-9-11-13-24/h15,18-19,21,26H,2-14,16H2,1H3,(H,23,27,28)/t18-,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=118.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.555 g/mol
• logS: -4.44058
• SlogP: 3.1345
• Reactive groups: 0

Topological Properties

• Globularity: 0.2305
• Sterimol/B1: 2.18239
• Sterimol/B2: 4.46716
• Sterimol/B3: 5.5035
• Sterimol/B4: 9.14358
• Sterimol/L: 16.1272

Surface and Volume Properties

• Accessible surface: 663.48
• Positive charged surface: 485.147
• Negative charged surface: 178.333
• Volume: 409.5
• Hydrophobic surface: 498.804
• Hydrophilic surface: 164.676

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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