ENAMINE-ZINC03509923

MMsINC code: MMs01482074

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃
• SMILES: O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC(CC)C
• InChI: InChI=1/C20H24N2O3/c1-3-13(2)21-18(23)12-25-20(24)19-14-8-4-6-10-16(14)22-17-11-7-5-9-15(17)19/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,21,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=68.7581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.423 g/mol
• logS: -4.47272
• SlogP: 3.18504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525361
• Sterimol/B1: 3.44357
• Sterimol/B2: 3.91473
• Sterimol/B3: 5.11657
• Sterimol/B4: 7.05183
• Sterimol/L: 16.0464

Surface and Volume Properties

• Accessible surface: 627.355
• Positive charged surface: 414.772
• Negative charged surface: 207.301
• Volume: 337.125
• Hydrophobic surface: 499.067
• Hydrophilic surface: 128.288

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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