CHEMDIV-ZINC04733949

MMsINC code: MMs00946099

• Type: Neutral
• Formula: C₂₇H₃₆N₄O₄
• SMILES: O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN1CCCCCC1)c1cccnc1
• InChI: InChI=1/C27H36N4O4/c1-30-25(19-10-8-11-28-18-19)24(20-16-22(34-2)23(35-3)17-21(20)27(30)33)26(32)29-12-9-15-31-13-6-4-5-7-14-31/h8,10-11,16-18,24-25H,4-7,9,12-15H2,1-3H3,(H,29,32)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=134.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.609 g/mol
• logS: -3.32212
• SlogP: 3.4871
• Reactive groups: 0

Topological Properties

• Globularity: 0.12339
• Sterimol/B1: 2.22121
• Sterimol/B2: 2.52526
• Sterimol/B3: 7.20654
• Sterimol/B4: 9.88479
• Sterimol/L: 19.4477

Surface and Volume Properties

• Accessible surface: 796.013
• Positive charged surface: 652.697
• Negative charged surface: 143.316
• Volume: 471.25
• Hydrophobic surface: 711.459
• Hydrophilic surface: 84.554

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0