ANALYTICONDISCOVERY-ZINC04201114

MMsINC code: MMs00029773

• Type: Neutral
• Formula: C₃₀H₂₅N₅O₅
• SMILES: O=C1Nc2c(cc(cc2)\C=C\c2cc([N+](=O)[O-])ccc2)C(=O)N2C1CC(NC(=O)Cc1c3c([nH]c1)cccc3)C2
• InChI: InChI=1/C30H25N5O5/c36-28(14-20-16-31-25-7-2-1-6-23(20)25)32-21-15-27-29(37)33-26-11-10-19(13-24(26)30(38)34(27)17-21)9-8-18-4-3-5-22(12-18)35(39)40/h1-13,16,21,27,31H,14-15,17H2,(H,32,36)(H,33,37)/b9-8+/t21-,27-/m0/s1

Potential Energy
Epot(MMFF94)=168.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.56 g/mol
• logS: -8.08281
• SlogP: 4.14057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0280788
• Sterimol/B1: 2.48317
• Sterimol/B2: 3.30377
• Sterimol/B3: 6.09342
• Sterimol/B4: 9.35387
• Sterimol/L: 24.6304

Surface and Volume Properties

• Accessible surface: 849.488
• Positive charged surface: 450.594
• Negative charged surface: 395.284
• Volume: 486
• Hydrophobic surface: 590.175
• Hydrophilic surface: 259.313

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0