PUBCHEM-ZINC06631988

MMsINC code: MMs03830384

• Type: Neutral
• Formula: C₂₅H₃₆N₄O₆
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C25H36N4O6/c1-5-16(4)21(24(33)27-18(22(26)31)13-15(2)3)28-23(32)19-11-12-20(30)29(19)25(34)35-14-17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,5,11-14H2,1-4H3,(H2,26,31)(H,27,33)(H,28,32)/t16-,18+,19+,21+/m1/s1

Potential Energy
Epot(MMFF94)=101.401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.585 g/mol
• logS: -5.55077
• SlogP: 2.1277
• Reactive groups: 0

Topological Properties

• Globularity: 0.106702
• Sterimol/B1: 2.73375
• Sterimol/B2: 3.74407
• Sterimol/B3: 5.57201
• Sterimol/B4: 8.2282
• Sterimol/L: 20.7647

Surface and Volume Properties

• Accessible surface: 811.139
• Positive charged surface: 534.173
• Negative charged surface: 276.966
• Volume: 471.125
• Hydrophobic surface: 547.201
• Hydrophilic surface: 263.938

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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