CHEMSTAR-ZINC02455529

MMsINC code: MMs01081288

• Type: Neutral
• Formula: C₂₇H₃₆N₂O₃
• SMILES: O(C(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)C1CCCCC1
• InChI: InChI=1/C27H36N2O3/c1-17-23(26(31)32-20-9-7-6-8-10-20)24(18-11-13-19(14-12-18)29(4)5)25-21(28-17)15-27(2,3)16-22(25)30/h11-14,20,23-24H,6-10,15-16H2,1-5H3/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=107.353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.596 g/mol
• logS: -5.49719
• SlogP: 5.446
• Reactive groups: 1

Topological Properties

• Globularity: 0.126877
• Sterimol/B1: 2.36109
• Sterimol/B2: 3.45373
• Sterimol/B3: 7.15747
• Sterimol/B4: 8.80233
• Sterimol/L: 18.3164

Surface and Volume Properties

• Accessible surface: 736.403
• Positive charged surface: 556.758
• Negative charged surface: 179.646
• Volume: 449.375
• Hydrophobic surface: 662.202
• Hydrophilic surface: 74.201

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 1