NCID-ZINC04429921

MMsINC code: MMs02387862

• Type: Neutral
• Formula: C₂₅H₃₅N₃O
• SMILES: OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1CN1CCCCC1
• InChI: InChI=1/C25H35N3O/c29-24-9-8-17-15-28-13-10-19-18-6-2-3-7-22(18)26-25(19)23(28)14-20(17)21(24)16-27-11-4-1-5-12-27/h2-3,6-7,17,20-21,23-24,26,29H,1,4-5,8-16H2/t17-,20-,21+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=75.1773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.575 g/mol
• logS: -3.4645
• SlogP: 4.05547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737213
• Sterimol/B1: 3.37749
• Sterimol/B2: 3.457
• Sterimol/B3: 4.32671
• Sterimol/B4: 8.85982
• Sterimol/L: 16.9671

Surface and Volume Properties

• Accessible surface: 664.822
• Positive charged surface: 521.121
• Negative charged surface: 137.857
• Volume: 405
• Hydrophobic surface: 610.29
• Hydrophilic surface: 54.532

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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