IBS-ZINC02126467

MMsINC code: MMs01791567

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=190.514 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: 0.0940265
• Sterimol/B1: 3.0266
• Sterimol/B2: 3.03171
• Sterimol/B3: 4.75188
• Sterimol/B4: 8.14861
• Sterimol/L: 16.697

Surface and Volume Properties

• Accessible surface: 618.572
• Positive charged surface: 444.536
• Negative charged surface: 174.036
• Volume: 400.625
• Hydrophobic surface: 527.278
• Hydrophilic surface: 91.294

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