AURORAFEINCHEMIE-ZINC04085119

MMsINC code: MMs00467996

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₃
• SMILES: O1C2C(CC3C(C2)(CCCC23OC2)C)C(CNCCc2c3c([nH]c2)cccc3)C1=O
• InChI: InChI=1/C25H32N2O3/c1-24-8-4-9-25(15-29-25)22(24)11-18-19(23(28)30-21(18)12-24)14-26-10-7-16-13-27-20-6-3-2-5-17(16)20/h2-3,5-6,13,18-19,21-22,26-27H,4,7-12,14-15H2,1H3/t18-,19-,21-,22-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=97.02 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.542 g/mol
• logS: -4.44591
• SlogP: 3.82697
• Reactive groups: 1

Topological Properties

• Globularity: 0.0365734
• Sterimol/B1: 2.78964
• Sterimol/B2: 3.64605
• Sterimol/B3: 4.70875
• Sterimol/B4: 6.03301
• Sterimol/L: 20.3278

Surface and Volume Properties

• Accessible surface: 686.464
• Positive charged surface: 457.539
• Negative charged surface: 224.58
• Volume: 403.875
• Hydrophobic surface: 555.618
• Hydrophilic surface: 130.846

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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