PUBCHEM-ZINC03625972

MMsINC code: MMs03025852

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₂
• SMILES: O=C(N(C(CC)(C(=O)NC1CCCCC1)C)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C22H31N3O2/c1-4-22(2,21(27)24-17-10-6-5-7-11-17)25(3)20(26)14-16-15-23-19-13-9-8-12-18(16)19/h8-9,12-13,15,17,23H,4-7,10-11,14H2,1-3H3,(H,24,27)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=107.369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.509 g/mol
• logS: -4.27629
• SlogP: 3.78637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0995653
• Sterimol/B1: 2.5379
• Sterimol/B2: 4.03214
• Sterimol/B3: 4.5579
• Sterimol/B4: 8.79652
• Sterimol/L: 18.0556

Surface and Volume Properties

• Accessible surface: 644.281
• Positive charged surface: 440.823
• Negative charged surface: 200.116
• Volume: 379
• Hydrophobic surface: 531.122
• Hydrophilic surface: 113.159

Pharmacophoric Properties

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