NIH-ZINC06577019

MMsINC code: MMs02541277

• Type: Neutral
• Formula: C₂₅H₂₈N₆O₃
• SMILES: O=C1N2C(=Nc3c1cc(NC(=O)\C=C(/O)\N1CCN(CC1)c1ncccc1)cc3)CCCCC2
• InChI: InChI=1/C25H28N6O3/c32-23(17-24(33)30-14-12-29(13-15-30)21-6-3-4-10-26-21)27-18-8-9-20-19(16-18)25(34)31-11-5-1-2-7-22(31)28-20/h3-4,6,8-10,16-17,33H,1-2,5,7,11-15H2,(H,27,32)/b24-17-

Potential Energy
Epot(MMFF94)=135.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.538 g/mol
• logS: -3.98108
• SlogP: 3.3015
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323379
• Sterimol/B1: 3.42273
• Sterimol/B2: 3.44753
• Sterimol/B3: 4.82725
• Sterimol/B4: 6.2915
• Sterimol/L: 23.5749

Surface and Volume Properties

• Accessible surface: 756.333
• Positive charged surface: 548.867
• Negative charged surface: 207.466
• Volume: 433
• Hydrophobic surface: 602.988
• Hydrophilic surface: 153.345

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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