NCID-ZINC06010201

MMsINC code: MMs02516944

• Type: Neutral
• Formula: C₂₇H₄₀N₈O₇
• SMILES: O=C1N(C)C(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22+/m0/s1

Potential Energy
Epot(MMFF94)=208.513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.666 g/mol
• logS: -3.6582
• SlogP: -1.96576
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718823
• Sterimol/B1: 3.08875
• Sterimol/B2: 5.04492
• Sterimol/B3: 5.94277
• Sterimol/B4: 7.48698
• Sterimol/L: 21.5078

Surface and Volume Properties

• Accessible surface: 841.509
• Positive charged surface: 593.417
• Negative charged surface: 248.092
• Volume: 541
• Hydrophobic surface: 468.188
• Hydrophilic surface: 373.321

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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