OTAVA-ZINC01795478

MMsINC code: MMs02563984

• Type: Neutral
• Formula: C₂₉H₃₀N₆O₄
• SMILES: O(Cc1ccccc1)c1ccc(cc1OC)C1n2nc(nc2NC(=C)C1C(=O)Nc1cccnc1)CCCO
• InChI: InChI=1/C29H30N6O4/c1-19-26(28(37)32-22-10-6-14-30-17-22)27(35-29(31-19)33-25(34-35)11-7-15-36)21-12-13-23(24(16-21)38-2)39-18-20-8-4-3-5-9-20/h3-6,8-10,12-14,16-17,26-27,36H,1,7,11,15,18H2,2H3,(H,32,37)(H,31,33,34)/t26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=166.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.597 g/mol
• logS: -4.98362
• SlogP: 4.33097
• Reactive groups: 1

Topological Properties

• Globularity: 0.226058
• Sterimol/B1: 2.25802
• Sterimol/B2: 6.66621
• Sterimol/B3: 7.29798
• Sterimol/B4: 9.9365
• Sterimol/L: 18.7218

Surface and Volume Properties

• Accessible surface: 849.746
• Positive charged surface: 592.934
• Negative charged surface: 256.812
• Volume: 498.25
• Hydrophobic surface: 650.692
• Hydrophilic surface: 199.054

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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