NCID-ZINC05767473

MMsINC code: MMs02497232

• Type: Neutral
• Formula: C₃₀H₂₃N₅O₃
• SMILES: O=C1C=C2N(CC3C2(c2c1[nH]cc2C)C3)C(=O)c1[nH]c2c(c1)cc(NC(=O)c1[nH]c3c(c1)cccc3)cc2
• InChI: InChI=1/C30H23N5O3/c1-15-13-31-27-24(36)11-25-30(26(15)27)12-18(30)14-35(25)29(38)23-10-17-8-19(6-7-21(17)34-23)32-28(37)22-9-16-4-2-3-5-20(16)33-22/h2-11,13,18,31,33-34H,12,14H2,1H3,(H,32,37)/t18-,30+/m0/s1

Potential Energy
Epot(MMFF94)=149.217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.546 g/mol
• logS: -6.21665
• SlogP: 5.03192
• Reactive groups: 1

Topological Properties

• Globularity: 0.0243435
• Sterimol/B1: 2.20901
• Sterimol/B2: 2.83176
• Sterimol/B3: 4.73692
• Sterimol/B4: 7.22266
• Sterimol/L: 25.8267

Surface and Volume Properties

• Accessible surface: 781.951
• Positive charged surface: 403.858
• Negative charged surface: 366.418
• Volume: 460.25
• Hydrophobic surface: 546.922
• Hydrophilic surface: 235.029

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0