CHEMSTAR-ZINC04043997

MMsINC code: MMs01089075

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₃
• SMILES: O=C1C2=C(N=C(C)C(C(OC)=O)C2c2ccc(N(CC)CC)cc2)CC(C1)c1ccccc1
• InChI: InChI=1/C28H32N2O3/c1-5-30(6-2)22-14-12-20(13-15-22)26-25(28(32)33-4)18(3)29-23-16-21(17-24(31)27(23)26)19-10-8-7-9-11-19/h7-15,21,25-26H,5-6,16-17H2,1-4H3/t21-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=105.114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.575 g/mol
• logS: -5.15219
• SlogP: 5.2809
• Reactive groups: 1

Topological Properties

• Globularity: 0.127601
• Sterimol/B1: 3.65351
• Sterimol/B2: 3.80844
• Sterimol/B3: 5.95418
• Sterimol/B4: 11.4427
• Sterimol/L: 17.9429

Surface and Volume Properties

• Accessible surface: 758.528
• Positive charged surface: 520.214
• Negative charged surface: 238.315
• Volume: 451.375
• Hydrophobic surface: 639.241
• Hydrophilic surface: 119.287

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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