NCID-ZINC05618546

MMsINC code: MMs02480918

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₄
• SMILES: O(C)c1ccc(cc1)C1N(C)C(C2CCCC1C12NC(=O)NC1=O)c1ccc(OC)cc1
• InChI: InChI=1/C25H29N3O4/c1-28-21(15-7-11-17(31-2)12-8-15)19-5-4-6-20(25(19)23(29)26-24(30)27-25)22(28)16-9-13-18(32-3)14-10-16/h7-14,19-22H,4-6H2,1-3H3,(H2,26,27,29,30)/t19-,20+,21-,22-,25-/m0/s1

Potential Energy
Epot(MMFF94)=301.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.524 g/mol
• logS: -5.04403
• SlogP: 3.6171
• Reactive groups: 0

Topological Properties

• Globularity: 0.154809
• Sterimol/B1: 2.46596
• Sterimol/B2: 3.94264
• Sterimol/B3: 6.47615
• Sterimol/B4: 6.77528
• Sterimol/L: 17.4735

Surface and Volume Properties

• Accessible surface: 624.61
• Positive charged surface: 471.702
• Negative charged surface: 152.908
• Volume: 403.5
• Hydrophobic surface: 506.211
• Hydrophilic surface: 118.399

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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