NCID-ZINC06005255

MMsINC code: MMs02515782

• Type: Neutral
• Formula: C₂₉H₃₉N₅O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)N
• InChI: InChI=1/C29H39N5O5/c1-17(2)25(26(31)36)34-29(39)24(16-18-7-4-3-5-8-18)33-27(37)21-9-6-10-23(21)32-28(38)22(30)15-19-11-13-20(35)14-12-19/h3-5,7-8,11-14,17,21-25,35H,6,9-10,15-16,30H2,1-2H3,(H2,31,36)(H,32,38)(H,33,37)(H,34,39)/t21-,22+,23+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=141.722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.661 g/mol
• logS: -4.61634
• SlogP: 0.90044
• Reactive groups: 0

Topological Properties

• Globularity: 0.340155
• Sterimol/B1: 2.32328
• Sterimol/B2: 5.55228
• Sterimol/B3: 6.62174
• Sterimol/B4: 10.6633
• Sterimol/L: 15.6004

Surface and Volume Properties

• Accessible surface: 788.072
• Positive charged surface: 509.285
• Negative charged surface: 278.786
• Volume: 521.75
• Hydrophobic surface: 529.984
• Hydrophilic surface: 258.088

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0