AURORAFEINCHEMIE-ZINC03999478

MMsINC code: MMs00460121

• Type: Neutral
• Formula: C₂₅H₃₄N₂O₂
• SMILES: O1C2C(C=C3C(C2)(CCCC3C)C)C(CN2CCN(CC2)c2ccccc2)C1=O
• InChI: InChI=1/C25H34N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,8-9,15,18,20-21,23H,6-7,10-14,16-17H2,1-2H3/t18-,20+,21+,23+,25+/m0/s1

Potential Energy
Epot(MMFF94)=181.254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.559 g/mol
• logS: -4.9718
• SlogP: 4.1228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0622011
• Sterimol/B1: 2.41478
• Sterimol/B2: 2.61221
• Sterimol/B3: 4.99307
• Sterimol/B4: 7.4207
• Sterimol/L: 19.3649

Surface and Volume Properties

• Accessible surface: 654.97
• Positive charged surface: 475.899
• Negative charged surface: 179.071
• Volume: 401.875
• Hydrophobic surface: 561.632
• Hydrophilic surface: 93.338

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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