ENAMINE-ZINC05902995

MMsINC code: MMs01645055

• Type: Neutral
• Formula: C₂₃H₁₈N₅O₃+
• SMILES: O(C)c1ccc(cc1)-c1n[nH]c(c1-c1[nH+]c2c([nH]1)cccc2)-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C23H17N5O3/c1-31-17-12-8-15(9-13-17)22-20(23-24-18-4-2-3-5-19(18)25-23)21(26-27-22)14-6-10-16(11-7-14)28(29)30/h2-13H,1H3,(H,24,25)(H,26,27)/p+1

Potential Energy
Epot(MMFF94)=89.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.429 g/mol
• logS: -8.53286
• SlogP: 4.6229
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624878
• Sterimol/B1: 2.59609
• Sterimol/B2: 4.22484
• Sterimol/B3: 4.83497
• Sterimol/B4: 7.7333
• Sterimol/L: 19.1329

Surface and Volume Properties

• Accessible surface: 676.111
• Positive charged surface: 387.142
• Negative charged surface: 288.969
• Volume: 378.625
• Hydrophobic surface: 495.495
• Hydrophilic surface: 180.616

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

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