ENAMINE-ZINC05291226

MMsINC code: MMs01607169

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄
• SMILES: O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)NC(=O)NC(C)C
• InChI: InChI=1/C21H25N3O4/c1-13(2)22-21(27)24-18(25)12-28-20(26)19-14-8-4-3-5-10-16(14)23-17-11-7-6-9-15(17)19/h6-7,9,11,13H,3-5,8,10,12H2,1-2H3,(H2,22,24,25,27)

Potential Energy
Epot(MMFF94)=83.3146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.448 g/mol
• logS: -5.0147
• SlogP: 2.89464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429634
• Sterimol/B1: 3.23367
• Sterimol/B2: 4.08799
• Sterimol/B3: 6.30307
• Sterimol/B4: 6.357
• Sterimol/L: 18.4913

Surface and Volume Properties

• Accessible surface: 671.179
• Positive charged surface: 438.426
• Negative charged surface: 227.995
• Volume: 366
• Hydrophobic surface: 484.332
• Hydrophilic surface: 186.847

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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