PUBCHEM-ZINC03872729

MMsINC code: MMs03081435

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅
• SMILES: O1C(C(=O)N(CCc2ccccc2)CCC)C(NC(=O)C)C(N)CC1C(O)=O
• InChI: InChI=1/C20H29N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,15-18H,3,9-12,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,16-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=94.7165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.468 g/mol
• logS: -2.37585
• SlogP: 0.54177
• Reactive groups: 0

Topological Properties

• Globularity: 0.202825
• Sterimol/B1: 2.0662
• Sterimol/B2: 2.51197
• Sterimol/B3: 7.31361
• Sterimol/B4: 8.5795
• Sterimol/L: 17.1812

Surface and Volume Properties

• Accessible surface: 648.653
• Positive charged surface: 412.495
• Negative charged surface: 236.158
• Volume: 375
• Hydrophobic surface: 418.96
• Hydrophilic surface: 229.693

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1