CHEMDIV-ZINC06894724

MMsINC code: MMs01056543

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₃
• SMILES: O(C(C)C)c1ccc(cc1)CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
• InChI: InChI=1/C25H29N3O3/c1-16(2)31-19-11-9-17(10-12-19)15-26-23(29)21-14-18-6-5-13-28(18)25(21)20-7-3-4-8-22(20)27-24(25)30/h3-4,7-12,16,18,21H,5-6,13-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=135.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.525 g/mol
• logS: -4.912
• SlogP: 3.9998
• Reactive groups: 0

Topological Properties

• Globularity: 0.089563
• Sterimol/B1: 3.71575
• Sterimol/B2: 4.60293
• Sterimol/B3: 5.522
• Sterimol/B4: 5.94043
• Sterimol/L: 18.4559

Surface and Volume Properties

• Accessible surface: 672.985
• Positive charged surface: 460.657
• Negative charged surface: 212.328
• Volume: 407.625
• Hydrophobic surface: 523.403
• Hydrophilic surface: 149.582

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1