IBS-ZINC05206899

MMsINC code: MMs01930224

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₃
• SMILES: Oc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1ncccc1)=CC(CC2=O)C
• InChI: InChI=1/C23H23N3O3/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(27)9-7-15)20(14(2)25-17)23(29)26-19-5-3-4-10-24-19/h3-11,13,20-22,27H,12H2,1-2H3,(H,24,26,29)/t13-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=88.3322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.455 g/mol
• logS: -3.40797
• SlogP: 3.7092
• Reactive groups: 0

Topological Properties

• Globularity: 0.162638
• Sterimol/B1: 3.59779
• Sterimol/B2: 5.10452
• Sterimol/B3: 5.7028
• Sterimol/B4: 6.11214
• Sterimol/L: 16.1348

Surface and Volume Properties

• Accessible surface: 622.621
• Positive charged surface: 415.991
• Negative charged surface: 206.63
• Volume: 370.375
• Hydrophobic surface: 480.395
• Hydrophilic surface: 142.226

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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