NIH-ZINC04014601

MMsINC code: MMs02527142

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₆
• SMILES: O1CCN(CC1)CCCN1C(\C(=C(\O)/c2c(C)c([nH]c2C)C(OC)=O)\C(=O)C1=O)c1ncccc1
• InChI: InChI=1/C25H30N4O6/c1-15-18(16(2)27-20(15)25(33)34-3)22(30)19-21(17-7-4-5-8-26-17)29(24(32)23(19)31)10-6-9-28-11-13-35-14-12-28/h4-5,7-8,21,27,30H,6,9-14H2,1-3H3/b22-19+/t21-/m0/s1

Potential Energy
Epot(MMFF94)=114.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.537 g/mol
• logS: -2.60025
• SlogP: 2.05264
• Reactive groups: 1

Topological Properties

• Globularity: 0.0703771
• Sterimol/B1: 2.43605
• Sterimol/B2: 3.89993
• Sterimol/B3: 6.46761
• Sterimol/B4: 9.65653
• Sterimol/L: 21.2883

Surface and Volume Properties

• Accessible surface: 773.81
• Positive charged surface: 570.915
• Negative charged surface: 202.894
• Volume: 454.25
• Hydrophobic surface: 605.078
• Hydrophilic surface: 168.732

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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