ENAMINE-ZINC03610830

MMsINC code: MMs01523945

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
• InChI: InChI=1/C21H25N3O3/c1-4-8-14(2)22-18(25)13-24-19(26)21(3,23-20(24)27)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,14H,4,8,13H2,1-3H3,(H,22,25)(H,23,27)/t14-,21-/m0/s1

Potential Energy
Epot(MMFF94)=78.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.449 g/mol
• logS: -5.55146
• SlogP: 3.2231
• Reactive groups: 0

Topological Properties

• Globularity: 0.164486
• Sterimol/B1: 3.49106
• Sterimol/B2: 3.51494
• Sterimol/B3: 5.83528
• Sterimol/B4: 8.01036
• Sterimol/L: 14.6236

Surface and Volume Properties

• Accessible surface: 640.024
• Positive charged surface: 400.461
• Negative charged surface: 231.12
• Volume: 359
• Hydrophobic surface: 468.852
• Hydrophilic surface: 171.172

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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