PUBCHEM-ZINC06194821

MMsINC code: MMs03597516

• Type: Neutral
• Formula: C₂₅H₃₂N₆O₅
• SMILES: O1CCCC1Cn1nnnc1C(N1CCC(CC1)C(OCC)=O)C1=Cc2c(NC1=O)cc(OC)cc2
• InChI: InChI=1/C25H32N6O5/c1-3-35-25(33)16-8-10-30(11-9-16)22(23-27-28-29-31(23)15-19-5-4-12-36-19)20-13-17-6-7-18(34-2)14-21(17)26-24(20)32/h6-7,13-14,16,19,22H,3-5,8-12,15H2,1-2H3,(H,26,32)/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=90.0335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.568 g/mol
• logS: -3.35662
• SlogP: 2.5745
• Reactive groups: 0

Topological Properties

• Globularity: 0.125768
• Sterimol/B1: 2.12602
• Sterimol/B2: 2.6409
• Sterimol/B3: 6.77941
• Sterimol/B4: 13.9878
• Sterimol/L: 18.5702

Surface and Volume Properties

• Accessible surface: 788.427
• Positive charged surface: 563.756
• Negative charged surface: 191.515
• Volume: 461.125
• Hydrophobic surface: 642.436
• Hydrophilic surface: 145.991

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• 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