ANALYTICONDISCOVERY-ZINC03839202

MMsINC code: MMs00026436

• Type: Neutral
• Formula: C₂₅H₃₄N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCC1NC(=O)NC(C)C)C(=O)C=C(C)C
• InChI: InChI=1/C25H34N6O4/c1-14(2)11-21(32)31-10-9-19(30-25(35)28-15(3)4)22(31)24(34)29-20(23(26)33)12-16-13-27-18-8-6-5-7-17(16)18/h5-8,11,13,15,19-20,22,27H,9-10,12H2,1-4H3,(H2,26,33)(H,29,34)(H2,28,30,35)/t19-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=78.4035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.585 g/mol
• logS: -4.40337
• SlogP: 1.32377
• Reactive groups: 1

Topological Properties

• Globularity: 0.153197
• Sterimol/B1: 2.54929
• Sterimol/B2: 3.64926
• Sterimol/B3: 6.898
• Sterimol/B4: 10.0282
• Sterimol/L: 17.3558

Surface and Volume Properties

• Accessible surface: 773.919
• Positive charged surface: 507.272
• Negative charged surface: 262.433
• Volume: 469.25
• Hydrophobic surface: 557.087
• Hydrophilic surface: 216.832

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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