ANALYTICONDISCOVERY-ZINC05397344

MMsINC code: MMs00036008

• Type: Neutral
• Formula: C₂₅H₃₂N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1n(ccc1)C)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C25H32N6O4/c1-28(2)18-10-8-17(9-11-18)24(34)31-15-14-30(25(35)20-7-5-13-29(20)3)16-21(31)23(33)27-19-6-4-12-26-22(19)32/h5,7-11,13,19,21H,4,6,12,14-16H2,1-3H3,(H,26,32)(H,27,33)/t19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=249.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.569 g/mol
• logS: -2.72342
• SlogP: 0.8119
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625538
• Sterimol/B1: 2.20267
• Sterimol/B2: 2.69284
• Sterimol/B3: 4.36435
• Sterimol/B4: 14.157
• Sterimol/L: 18.1144

Surface and Volume Properties

• Accessible surface: 779.748
• Positive charged surface: 587.024
• Negative charged surface: 192.724
• Volume: 452.125
• Hydrophobic surface: 624.847
• Hydrophilic surface: 154.901

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0