ENAMINE-ZINC02631356

MMsINC code: MMs01262512

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₄
• SMILES: O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C23H23N3O4/c27-21(25-18-11-5-7-15-6-1-2-8-16(15)18)14-30-22(28)13-12-20-24-19-10-4-3-9-17(19)23(29)26-20/h1-4,6,8-10,18H,5,7,11-14H2,(H,25,27)(H,24,26,29)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=65.7976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.454 g/mol
• logS: -5.20479
• SlogP: 3.07267
• Reactive groups: 1

Topological Properties

• Globularity: 0.0404824
• Sterimol/B1: 2.16964
• Sterimol/B2: 2.27831
• Sterimol/B3: 5.67697
• Sterimol/B4: 6.90119
• Sterimol/L: 20.8527

Surface and Volume Properties

• Accessible surface: 707.246
• Positive charged surface: 450.414
• Negative charged surface: 256.832
• Volume: 382.25
• Hydrophobic surface: 549.092
• Hydrophilic surface: 158.154

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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