ENAMINE-ZINC06266011

MMsINC code: MMs01660334

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₃
• SMILES: O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C22H30N2O3/c1-15-7-5-11-19(16(15)2)24-21(25)14-27-22(26)12-6-8-17-13-23-20-10-4-3-9-18(17)20/h3-4,9-10,13,15-16,19,23H,5-8,11-12,14H2,1-2H3,(H,24,25)/t15-,16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=63.1594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.493 g/mol
• logS: -4.56237
• SlogP: 3.97467
• Reactive groups: 1

Topological Properties

• Globularity: 0.0359077
• Sterimol/B1: 3.15015
• Sterimol/B2: 3.48189
• Sterimol/B3: 4.71263
• Sterimol/B4: 6.04584
• Sterimol/L: 22.187

Surface and Volume Properties

• Accessible surface: 698.845
• Positive charged surface: 473.939
• Negative charged surface: 220.335
• Volume: 379.125
• Hydrophobic surface: 533.313
• Hydrophilic surface: 165.532

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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