ENAMINE-ZINC03510278

MMsINC code: MMs01482311

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₅
• SMILES: O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC(=O)NC1CCCC1
• InChI: InChI=1/C17H18N4O5/c22-13(19-17(26)18-10-5-1-2-6-10)9-21-15(23)12-8-4-3-7-11(12)14(20-21)16(24)25/h3-4,7-8,10H,1-2,5-6,9H2,(H,24,25)(H2,18,19,22,26)

Potential Energy
Epot(MMFF94)=83.4626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.354 g/mol
• logS: -3.43832
• SlogP: 0.6995
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443152
• Sterimol/B1: 2.53742
• Sterimol/B2: 3.94103
• Sterimol/B3: 4.87337
• Sterimol/B4: 6.70352
• Sterimol/L: 18.4225

Surface and Volume Properties

• Accessible surface: 604.369
• Positive charged surface: 387.354
• Negative charged surface: 217.016
• Volume: 315.5
• Hydrophobic surface: 373.293
• Hydrophilic surface: 231.076

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• 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