CHEMDIV-ZINC04734061

MMsINC code: MMs00946154

• Type: Neutral
• Formula: C₂₇H₃₈N₄O₄
• SMILES: O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN(CCC)CCC)c1cccnc1
• InChI: InChI=1/C27H38N4O4/c1-6-13-31(14-7-2)15-9-12-29-26(32)24-20-16-22(34-4)23(35-5)17-21(20)27(33)30(3)25(24)19-10-8-11-28-18-19/h8,10-11,16-18,24-25H,6-7,9,12-15H2,1-5H3,(H,29,32)/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=171.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.625 g/mol
• logS: -3.42416
• SlogP: 3.7331
• Reactive groups: 0

Topological Properties

• Globularity: 0.144644
• Sterimol/B1: 2.62064
• Sterimol/B2: 6.86876
• Sterimol/B3: 7.61923
• Sterimol/B4: 7.98322
• Sterimol/L: 17.3648

Surface and Volume Properties

• Accessible surface: 827.415
• Positive charged surface: 656.749
• Negative charged surface: 170.666
• Volume: 481.625
• Hydrophobic surface: 696.283
• Hydrophilic surface: 131.132

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