ANALYTICONDISCOVERY-ZINC03841160

MMsINC code: MMs00027976

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₄
• SMILES: O(C)c1ccc(NC(=O)NC2CC3N(CC2)C(=O)C(NC3=O)Cc2c3c([nH]c2)cccc3)cc1
• InChI: InChI=1/C25H27N5O4/c1-34-18-8-6-16(7-9-18)27-25(33)28-17-10-11-30-22(13-17)23(31)29-21(24(30)32)12-15-14-26-20-5-3-2-4-19(15)20/h2-9,14,17,21-22,26H,10-13H2,1H3,(H,29,31)(H2,27,28,33)/t17-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=126.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.522 g/mol
• logS: -4.53821
• SlogP: 2.39867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290535
• Sterimol/B1: 3.58112
• Sterimol/B2: 4.27237
• Sterimol/B3: 4.51685
• Sterimol/B4: 4.72185
• Sterimol/L: 25.1846

Surface and Volume Properties

• Accessible surface: 751.618
• Positive charged surface: 488.307
• Negative charged surface: 257.821
• Volume: 429
• Hydrophobic surface: 549.529
• Hydrophilic surface: 202.089

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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