ENAMINE-ZINC04247247

MMsINC code: MMs01536973

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₃+2
• SMILES: O1c2c(C=C(c3[nH+]c4c([nH]3)cccc4)C1=O)ccc(O)c2C[NH+]1CCC(CC1)C
• InChI: InChI=1/C23H23N3O3/c1-14-8-10-26(11-9-14)13-17-20(27)7-6-15-12-16(23(28)29-21(15)17)22-24-18-4-2-3-5-19(18)25-22/h2-7,12,14,27H,8-11,13H2,1H3,(H,24,25)/p+2

Potential Energy
Epot(MMFF94)=48.5644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.471 g/mol
• logS: -5.5301
• SlogP: 2.2284
• Reactive groups: 0

Topological Properties

• Globularity: 0.059386
• Sterimol/B1: 2.22047
• Sterimol/B2: 2.58641
• Sterimol/B3: 5.18231
• Sterimol/B4: 10.3105
• Sterimol/L: 17.4864

Surface and Volume Properties

• Accessible surface: 650.736
• Positive charged surface: 457.336
• Negative charged surface: 193.399
• Volume: 378.5
• Hydrophobic surface: 482.006
• Hydrophilic surface: 168.73

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 3
• 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: 1