NANOSIN-ZINC04256585

MMsINC code: MMs02204838

• Type: Neutral
• Formula: C₂₉H₄₀N₄O₂
• SMILES: O=C(Nc1cc(NC(=O)NC23CC4CC(C2)CC(C3)C4)ccc1C)NC12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C29H40N4O2/c1-17-2-3-24(30-26(34)32-28-11-18-4-19(12-28)6-20(5-18)13-28)10-25(17)31-27(35)33-29-14-21-7-22(15-29)9-23(8-21)16-29/h2-3,10,18-23H,4-9,11-16H2,1H3,(H2,30,32,34)(H2,31,33,35)/t18-,19+,20-,21-,22+,23-,28-,29-

Potential Energy
Epot(MMFF94)=91.8851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.665 g/mol
• logS: -7.28493
• SlogP: 6.17562
• Reactive groups: 0

Topological Properties

• Globularity: 0.0494173
• Sterimol/B1: 2.09564
• Sterimol/B2: 3.69763
• Sterimol/B3: 4.16023
• Sterimol/B4: 10.565
• Sterimol/L: 20.1708

Surface and Volume Properties

• Accessible surface: 762.971
• Positive charged surface: 604.605
• Negative charged surface: 158.366
• Volume: 468.625
• Hydrophobic surface: 677.286
• Hydrophilic surface: 85.685

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0