ANALYTICONDISCOVERY-ZINC05433946

MMsINC code: MMs00037839

• Type: Neutral
• Formula: C₃₀H₂₈N₄O₃
• SMILES: O1C2C(OCC2NC(=O)c2ccc(cc2)C)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C30H28N4O3/c1-19-7-9-23(10-8-19)29(35)32-25-17-36-28-26(18-37-27(25)28)34-30-31-16-15-24(33-30)22-13-11-21(12-14-22)20-5-3-2-4-6-20/h2-16,25-28H,17-18H2,1H3,(H,32,35)(H,31,33,34)/t25-,26-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=137.649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.579 g/mol
• logS: -8.50485
• SlogP: 4.49572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0106651
• Sterimol/B1: 2.62466
• Sterimol/B2: 3.40934
• Sterimol/B3: 3.94058
• Sterimol/B4: 10.1627
• Sterimol/L: 26.1129

Surface and Volume Properties

• Accessible surface: 840.883
• Positive charged surface: 513.481
• Negative charged surface: 311.181
• Volume: 477.5
• Hydrophobic surface: 732.956
• Hydrophilic surface: 107.927

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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