NCID-ZINC05848120

MMsINC code: MMs02507178

• Type: Neutral
• Formula: C₂₉H₃₀N₆O₆
• SMILES: O=C1NCC(=O)NCC(=O)NC(Cc2c([nH]c3c2cccc3)-c2[nH]c3c(c2CC1NC(=O)C)cccc3)C(OC)=O
• InChI: InChI=1/C29H30N6O6/c1-15(36)32-22-11-18-16-7-3-5-9-20(16)34-26(18)27-19(17-8-4-6-10-21(17)35-27)12-23(29(40)41-2)33-25(38)14-30-24(37)13-31-28(22)39/h3-10,22-23,34-35H,11-14H2,1-2H3,(H,30,37)(H,31,39)(H,32,36)(H,33,38)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=270.265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.595 g/mol
• logS: -5.65337
• SlogP: 0.80964
• Reactive groups: 0

Topological Properties

• Globularity: 0.125011
• Sterimol/B1: 3.04426
• Sterimol/B2: 6.03996
• Sterimol/B3: 6.17449
• Sterimol/B4: 7.28444
• Sterimol/L: 16.5608

Surface and Volume Properties

• Accessible surface: 758.155
• Positive charged surface: 506.561
• Negative charged surface: 244.167
• Volume: 500.5
• Hydrophobic surface: 553.157
• Hydrophilic surface: 204.998

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0