NCID-ZINC05808315

MMsINC code: MMs02498366

• Type: Neutral
• Formula: C₃₅H₂₉N₇O₄
• SMILES: O=C1C=C2N(CC3C2(c2c1[nH]cc2C)C3)C(=O)c1[nH]c2c(c1)c1CCN(c1cc2)C(=O)c1[nH]c2c(c1)c1CCN(c1cc2)C(=O)N
• InChI: InChI=1/C35H29N7O4/c1-16-14-37-31-28(43)12-29-35(30(16)31)13-17(35)15-42(29)33(45)25-11-20-18-6-8-40(26(18)4-2-22(20)39-25)32(44)24-10-21-19-7-9-41(34(36)46)27(19)5-3-23(21)38-24/h2-5,10-12,14,17,37-39H,6-9,13,15H2,1H3,(H2,36,46)/t17-,35+/m0/s1

Potential Energy
Epot(MMFF94)=167.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.662 g/mol
• logS: -6.52171
• SlogP: 4.42366
• Reactive groups: 1

Topological Properties

• Globularity: 0.0141171
• Sterimol/B1: 2.21643
• Sterimol/B2: 2.53952
• Sterimol/B3: 4.94518
• Sterimol/B4: 6.82575
• Sterimol/L: 29.0508

Surface and Volume Properties

• Accessible surface: 898.381
• Positive charged surface: 521.499
• Negative charged surface: 365.766
• Volume: 550.5
• Hydrophobic surface: 591.204
• Hydrophilic surface: 307.177

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 2
• Oprea's lead like rule: 0