ENAMINE-ZINC03351824

MMsINC code: MMs01390115

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃
• SMILES: O=C1N(C(C(=O)NC2CCCc3c2cccc3)C)C(=O)C2C1CCCC2
• InChI: InChI=1/C21H26N2O3/c1-13(23-20(25)16-10-4-5-11-17(16)21(23)26)19(24)22-18-12-6-8-14-7-2-3-9-15(14)18/h2-3,7,9,13,16-18H,4-6,8,10-12H2,1H3,(H,22,24)/t13-,16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=53.0472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.45 g/mol
• logS: -4.45759
• SlogP: 2.83937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636004
• Sterimol/B1: 2.10854
• Sterimol/B2: 4.29555
• Sterimol/B3: 5.72836
• Sterimol/B4: 5.77809
• Sterimol/L: 16.6149

Surface and Volume Properties

• Accessible surface: 585.089
• Positive charged surface: 399.59
• Negative charged surface: 185.499
• Volume: 345
• Hydrophobic surface: 495.786
• Hydrophilic surface: 89.303

Pharmacophoric Properties

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