ANALYTICONDISCOVERY-ZINC03840092

MMsINC code: MMs00026989

• Type: Neutral
• Formula: C₂₁H₂₃N₅O₅
• SMILES: OC1C(NC(=O)c2nccnc2)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C21H23N5O5/c22-19(29)15(8-12-4-2-1-3-5-12)26-20(30)13-9-14(18(28)17(27)10-13)25-21(31)16-11-23-6-7-24-16/h1-7,9,11,14-15,17-18,27-28H,8,10H2,(H2,22,29)(H,25,31)(H,26,30)/t14-,15-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=117.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.445 g/mol
• logS: -1.58924
• SlogP: -1.16033
• Reactive groups: 0

Topological Properties

• Globularity: 0.186148
• Sterimol/B1: 2.40553
• Sterimol/B2: 3.82314
• Sterimol/B3: 5.87684
• Sterimol/B4: 8.9311
• Sterimol/L: 15.9403

Surface and Volume Properties

• Accessible surface: 692.838
• Positive charged surface: 458.454
• Negative charged surface: 234.384
• Volume: 385.75
• Hydrophobic surface: 407.618
• Hydrophilic surface: 285.22

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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