ENAMINE-ZINC05944343

MMsINC code: MMs01648392

• Type: Neutral
• Formula: C₂₀H₂₅FN₄O₄
• SMILES: Fc1ccc(NC(=O)CCNC(=O)NC23CC4CC(C2)CC(C3)C4)cc1[N+](=O)[O-]
• InChI: InChI=1/C20H25FN4O4/c21-16-2-1-15(8-17(16)25(28)29)23-18(26)3-4-22-19(27)24-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-2,8,12-14H,3-7,9-11H2,(H,23,26)(H2,22,24,27)/t12-,13+,14-,20-

Potential Energy
Epot(MMFF94)=56.3798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.442 g/mol
• logS: -5.39437
• SlogP: 3.3305
• Reactive groups: 1

Topological Properties

• Globularity: 0.0340533
• Sterimol/B1: 3.10542
• Sterimol/B2: 3.28016
• Sterimol/B3: 4.67175
• Sterimol/B4: 5.06611
• Sterimol/L: 21.1688

Surface and Volume Properties

• Accessible surface: 648.301
• Positive charged surface: 425.995
• Negative charged surface: 222.306
• Volume: 359
• Hydrophobic surface: 477.402
• Hydrophilic surface: 170.899

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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