CHEMSTAR-ZINC04045721

MMsINC code: MMs01089483

• Type: Neutral
• Formula: C₂₉H₃₄N₂O₄
• SMILES: O(CCOC(=O)C1C(C2=C(N=C1C)CCCC2=O)c1ccc(N(CC)CC)cc1)c1ccccc1
• InChI: InChI=1/C29H34N2O4/c1-4-31(5-2)22-16-14-21(15-17-22)27-26(20(3)30-24-12-9-13-25(32)28(24)27)29(33)35-19-18-34-23-10-7-6-8-11-23/h6-8,10-11,14-17,26-27H,4-5,9,12-13,18-19H2,1-3H3/t26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=109.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.601 g/mol
• logS: -5.49475
• SlogP: 5.3364
• Reactive groups: 1

Topological Properties

• Globularity: 0.111587
• Sterimol/B1: 2.51284
• Sterimol/B2: 4.61589
• Sterimol/B3: 6.75479
• Sterimol/B4: 7.90295
• Sterimol/L: 20.1651

Surface and Volume Properties

• Accessible surface: 806.479
• Positive charged surface: 550.035
• Negative charged surface: 256.445
• Volume: 475.5
• Hydrophobic surface: 686.6
• Hydrophilic surface: 119.879

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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