ENAMINE-ZINC04507186

MMsINC code: MMs01544185

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃
• SMILES: O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H26N2O3/c1-15(27-22(26)17-11-13-18(14-12-17)24(2)3)21(25)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-15,20H,6,8,10H2,1-3H3,(H,23,25)/t15-,20+/m1/s1

Potential Energy
Epot(MMFF94)=103.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.461 g/mol
• logS: -4.86256
• SlogP: 3.58717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558235
• Sterimol/B1: 1.9872
• Sterimol/B2: 3.7718
• Sterimol/B3: 4.25862
• Sterimol/B4: 8.99894
• Sterimol/L: 19.0419

Surface and Volume Properties

• Accessible surface: 665.312
• Positive charged surface: 457.081
• Negative charged surface: 208.23
• Volume: 367.75
• Hydrophobic surface: 586.492
• Hydrophilic surface: 78.82

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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