ANALYTICONDISCOVERY-ZINC03839118

MMsINC code: MMs00026394

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)NCC=C)C1C(=O)N(CC(=O)N)C
• InChI: InChI=1/C17H23N5O5/c1-3-7-19-17(26)20-11-6-8-22(15(24)12-5-4-9-27-12)14(11)16(25)21(2)10-13(18)23/h3-5,9,11,14H,1,6-8,10H2,2H3,(H2,18,23)(H2,19,20,26)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=63.5844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.401 g/mol
• logS: -2.38236
• SlogP: -0.7084
• Reactive groups: 1

Topological Properties

• Globularity: 0.084078
• Sterimol/B1: 2.52323
• Sterimol/B2: 5.00258
• Sterimol/B3: 5.53033
• Sterimol/B4: 6.57597
• Sterimol/L: 18.4553

Surface and Volume Properties

• Accessible surface: 648.289
• Positive charged surface: 426.665
• Negative charged surface: 221.623
• Volume: 349.625
• Hydrophobic surface: 392.027
• Hydrophilic surface: 256.262

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1