ENAMINE-ZINC04506404

MMsINC code: MMs01544056

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃
• SMILES: O(C(=O)c1cc(N(C)C)ccc1)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H26N2O3/c1-15(27-22(26)17-10-6-11-18(14-17)24(2)3)21(25)23-20-13-7-9-16-8-4-5-12-19(16)20/h4-6,8,10-12,14-15,20H,7,9,13H2,1-3H3,(H,23,25)/t15-,20+/m0/s1

Potential Energy
Epot(MMFF94)=106.518 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: 0.058455
• Sterimol/B1: 1.969
• Sterimol/B2: 3.56394
• Sterimol/B3: 5.30833
• Sterimol/B4: 8.97226
• Sterimol/L: 18.9659

Surface and Volume Properties

• Accessible surface: 663.506
• Positive charged surface: 453.728
• Negative charged surface: 209.778
• Volume: 370.375
• Hydrophobic surface: 585.635
• Hydrophilic surface: 77.871

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