ENAMINE-ZINC05061851

MMsINC code: MMs01580676

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₄
• SMILES: O(C(=O)c1c2CCCCc2nc2c1cccc2)C(C(C)C)C(=O)NC(=O)N
• InChI: InChI=1/C20H23N3O4/c1-11(2)17(18(24)23-20(21)26)27-19(25)16-12-7-3-5-9-14(12)22-15-10-6-4-8-13(15)16/h3,5,7,9,11,17H,4,6,8,10H2,1-2H3,(H3,21,23,24,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=66.6566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.421 g/mol
• logS: -4.6818
• SlogP: 2.48984
• Reactive groups: 0

Topological Properties

• Globularity: 0.08884
• Sterimol/B1: 2.99539
• Sterimol/B2: 4.09553
• Sterimol/B3: 4.87349
• Sterimol/B4: 7.94338
• Sterimol/L: 14.9278

Surface and Volume Properties

• Accessible surface: 608.409
• Positive charged surface: 389.312
• Negative charged surface: 214.215
• Volume: 348
• Hydrophobic surface: 391.65
• Hydrophilic surface: 216.759

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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